Monoterpenoids

Thymol, 99%, ACROS Organics™

CAS: 89-83-8 Fórmula molecular: C10H14O Molecular Weight (g/mol): 150.22 Número MDL: MFCD00002309 InChI Key: MGSRCZKZVOBKFT-UHFFFAOYSA-N Sinónimo: thymol, 2-isopropyl-5-methylphenol, 5-methyl-2-isopropylphenol, thyme camphor, 3-p-cymenol, 6-isopropyl-m-cresol, thymic acid, isopropyl cresol, 5-methyl-2-1-methylethyl phenol, 6-isopropyl-3-methylphenol PubChem CID: 6989 ChEBI: CHEBI:27607 IUPAC Name: 5-methyl-2-propan-2-ylphenol SMILES: CC1=CC(=C(C=C1)C(C)C)O

Geraniol, 99%, ACROS Organics™

CAS: 106-24-1 Fórmula molecular: C10H18O Molecular Weight (g/mol): 154.25 Número MDL: MFCD00002917 InChI Key: GLZPCOQZEFWAFX-JXMROGBWSA-N Sinónimo: geraniol, lemonol, geranyl alcohol, trans-geraniol, e-geraniol, e-nerol, trans-3,7-dimethyl-2,6-octadien-1-ol, e-3,7-dimethylocta-2,6-dien-1-ol, 2e-3,7-dimethylocta-2,6-dien-1-ol, geraniol extra PubChem CID: 637566 ChEBI: CHEBI:17447 IUPAC Name: (2E)-3,7-dimethylocta-2,6-dien-1-ol SMILES: CC(=CCCC(=CCO)C)C

(S)-cis-Verbenol, 97%, sum of isomers, ACROS Organics™

CAS: 18881-04-4 Fórmula molecular: C10H16O Molecular Weight (g/mol): 152.24 Número MDL: MFCD00065444 InChI Key: WONIGEXYPVIKFS-YIZRAAEISA-N Sinónimo: s-cis-verbenol, verbenol, s-cis, unii-xr9t57f48t, cis-verbenol, bicyclo 3.1.1 hept-3-en-2-ol, 4,6,6-trimethyl-, 1s,2s,5s, 1s-cis-verbenol, ccris 5289, ?-cis-verbenol PubChem CID: 87839 IUPAC Name: (1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol SMILES: CC1=CC(C2CC1C2(C)C)O

Alfa Aesar™ Thymol, 98+%

CAS: 89-83-8 Fórmula molecular: C10H14O Molecular Weight (g/mol): 150.221 Número MDL: MFCD00002309 InChI Key: MGSRCZKZVOBKFT-UHFFFAOYSA-N Sinónimo: 2-Isopropyl-5-methylphenol PubChem CID: 6989 ChEBI: CHEBI:27607 IUPAC Name: 5-methyl-2-propan-2-ylphenol SMILES: CC1=CC(=C(C=C1)C(C)C)O

Alfa Aesar™ Thymolphthalein

CAS: 125-20-2 Fórmula molecular: C28H30O4 Molecular Weight (g/mol): 430.544 Número MDL: MFCD00005909 InChI Key: LDKDGDIWEUUXSH-UHFFFAOYSA-N Sinónimo: thymolphthalein, thymophthalein, unii-yg5i28wsqp, yg5i28wsqp, phenolphthalein, 5',5-diisopropyl-2',2-dimethyl, 3,3-bis 4-hydroxy-5-isopropyl-2-methylphenyl-2-benzofuran-1 3h-one, 1 3h-isobenzofuranone, 3,3-bis 4-hydroxy-2-methyl-5-1-methylethyl phenyl, 5',5-diisopropyl-2',2-dimethylphenolphthalein, 3,3-bis 4-hydroxy-2-methyl-5-propan-2-ylphenyl-2-benzofuran-1-one PubChem CID: 31316 IUPAC Name: 3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one SMILES: CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O

p-Cymene, 99+%, ACROS Organics™

CAS: 99-87-6 Fórmula molecular: C10H14 Molecular Weight (g/mol): 134.22 Número MDL: MFCD00008893 InChI Key: HFPZCAJZSCWRBC-UHFFFAOYSA-N Sinónimo: p-cymene, 4-isopropyltoluene, p-isopropyltoluene, dolcymene, p-cymol, paracymene, cymene, para-cymene, 1-isopropyl-4-methylbenzene, camphogen PubChem CID: 7463 ChEBI: CHEBI:28768 IUPAC Name: 1-methyl-4-propan-2-ylbenzene SMILES: CC1=CC=C(C=C1)C(C)C

Citronellol, 95%, ACROS Organics™

CAS: 106-22-9 Fórmula molecular: C10H20O Molecular Weight (g/mol): 156.27 Número MDL: MFCD00002935 InChI Key: QMVPMAAFGQKVCJ-UHFFFAOYSA-N Sinónimo: citronellol, beta-citronellol, 3,7-dimethyl-6-octen-1-ol, dl-citronellol, cephrol, elenol, 6-octen-1-ol, 3,7-dimethyl, rodinol, 2,3-dihydrogeraniol, 2,6-dimethyl-2-octen-8-ol PubChem CID: 8842 ChEBI: CHEBI:50462 IUPAC Name: 3,7-dimethyloct-6-en-1-ol SMILES: CC(CCC=C(C)C)CCO

(1R,2R,3R,5S)-(-)-Isopinocampheylamine, 95%, ACROS Organics™

CAS: 69460-11-3 Fórmula molecular: C10H19N Molecular Weight (g/mol): 153.27 InChI Key: VPTSZLVPZCTAHZ-BZNPZCIMSA-N Sinónimo: 1r,2r,3r,5s---isopinocampheylamine, 1r,2r,3r,5s-2,6,6-trimethylbicyclo 3.1.1 heptan-3-amine, bicyclo 3.1.1 heptan-3-amine, 2,6,6-trimethyl-, 1r,2r,3r,5s, --isopinocampheylamine, --isopinocampheyl amine, 1r,2r,3r,5s-3-pinanamine, 1r,2r,5s-pinane-3alpha-amine, --isopinocampheylamine; 1r,2r,3r,5s-3-pinanamine, 1r,2r,3r,5s-2,6,6-trimeth-ylbicyclo 3.1.1 heptane-3-amine PubChem CID: 11744832 IUPAC Name: (1S,3R,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptan-3-amine SMILES: CC1C2CC(C2(C)C)CC1N

α-Terpineol, 97+%, ACROS Organics™

CAS: 98-55-5 Fórmula molecular: C10H18O Molecular Weight (g/mol): 154.25 Número MDL: MFCD00001557 InChI Key: WUOACPNHFRMFPN-UHFFFAOYSA-N Sinónimo: alpha-terpineol, terpineol, p-menth-1-en-8-ol, 2-4-methylcyclohex-3-en-1-yl propan-2-ol, dl-alpha-terpineol, 1-p-menthen-8-ol, 1-menthene-8-ol, terpineol schlechthin, carvomenthenol, terpenol PubChem CID: 17100 ChEBI: CHEBI:22469 IUPAC Name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol SMILES: CC1=CCC(CC1)C(C)(C)O

DL-Camphor, 96%, ACROS Organics™

CAS: 76-22-2 Fórmula molecular: C10H16O Molecular Weight (g/mol): 152.24 Número MDL: MFCD00074738 InChI Key: DSSYKIVIOFKYAU-UHFFFAOYSA-N Sinónimo: camphor, dl-camphor, 2-camphanone, 2-bornanone, l---camphor, +/--camphor, root bark oil, 1,7,7-trimethylbicyclo 2.2.1 heptan-2-one, bornan-2-one, alphanon PubChem CID: 2537 ChEBI: CHEBI:36773 IUPAC Name: 4,7,7-trimethylbicyclo[2.2.1]heptan-3-one SMILES: CC1(C2CCC1(C(=O)C2)C)C

Alfa Aesar™ 4-Isopropylphenylacetonitrile, 98+%

CAS: 4395-87-3 Fórmula molecular: C11H13N Molecular Weight (g/mol): 159.232 Número MDL: MFCD00040892 InChI Key: RIPHZOPMCRSGSI-UHFFFAOYSA-N Sinónimo: 4-isopropylphenylacetonitrile, 2-4-isopropylphenyl acetonitrile, 4-isopropylphenyl acetonitrile, 2-4-propan-2-yl phenyl acetonitrile, 4-propan-2-yl phenyl acetonitrile, pubchem17248, acmc-20ai20, 2-4-propan-2-ylphenyl acetonitrile, 2-4-methylethyl phenyl ethanenitrile PubChem CID: 138222 IUPAC Name: 2-(4-propan-2-ylphenyl)acetonitrile SMILES: CC(C)C1=CC=C(C=C1)CC#N

(+/-)-Camphor, 96%, Alfa Aesar™

CAS: 76-22-2 Fórmula molecular: C10H16O Molecular Weight (g/mol): 152.237 Número MDL: MFCD00074738 InChI Key: DSSYKIVIOFKYAU-UHFFFAOYSA-N Sinónimo: camphor, dl-camphor, 2-camphanone, 2-bornanone, l---camphor, +/--camphor, root bark oil, 1,7,7-trimethylbicyclo 2.2.1 heptan-2-one, bornan-2-one, alphanon PubChem CID: 2537 ChEBI: CHEBI:36773 IUPAC Name: 4,7,7-trimethylbicyclo[2.2.1]heptan-3-one SMILES: CC1(C2CCC1(C(=O)C2)C)C

L(-)-Menthol, 99.5%, ACROS Organics™

CAS: 2216-51-5 Fórmula molecular: C10H20O Molecular Weight (g/mol): 156.27 Número MDL: MFCD00062979 InChI Key: NOOLISFMXDJSKH-KXUCPTDWSA-N Sinónimo: l-menthol, --menthol, levomenthol, menthomenthol, l---menthol, hexahydrothymol, menthacamphor, peppermint camphor, 1r,2s,5r-2-isopropyl-5-methylcyclohexanol, u.s.p. menthol PubChem CID: 16666 ChEBI: CHEBI:15409 IUPAC Name: (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol SMILES: CC1CCC(C(C1)O)C(C)C

D(+)-Carvone, 98%, synthetic, ACROS Organics™

CAS: 2244-16-8 Fórmula molecular: C10H14O Molecular Weight (g/mol): 150.22 Número MDL: MFCD00062997 InChI Key: ULDHMXUKGWMISQ-VIFPVBQESA-N Sinónimo: d-carvone, +-carvone, s-+-carvone, s-carvone, s-2-methyl-5-prop-1-en-2-yl cyclohex-2-enone, +-s-carvone, carvone, +, d +-carvone, carvol, s-+-p-mentha-6,8-dien-2-one PubChem CID: 16724 ChEBI: CHEBI:15399 IUPAC Name: (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one SMILES: CC1=CCC(CC1=O)C(=C)C

Alfa Aesar™ alpha-Terpinene, 90+%

CAS: 99-86-5 Fórmula molecular: C10H16 Molecular Weight (g/mol): 136.238 Número MDL: MFCD00001534 InChI Key: YHQGMYUVUMAZJR-UHFFFAOYSA-N Sinónimo: alpha-terpinene, p-mentha-1,3-diene, terpilene, 1-isopropyl-4-methyl-1,3-cyclohexadiene, 1,3-cyclohexadiene, 1-methyl-4-1-methylethyl, alpha-terpinen, 1-methyl-4-1-methylethyl-1,3-cyclohexadiene, 1-methyl-4-isopropylcyclohexadiene-1,3, .alpha.-terpinen, .alpha.-terpinene PubChem CID: 7462 ChEBI: CHEBI:10334 IUPAC Name: 1-methyl-4-propan-2-ylcyclohexa-1,3-diene SMILES: CC1=CC=C(CC1)C(C)C

Alfa Aesar™ Isobornyl acetate, 94%

CAS: 125-12-2 Fórmula molecular: C12H20O2 Molecular Weight (g/mol): 196.29 Número MDL: MFCD00135943 InChI Key: KGEKLUUHTZCSIP-JBLDHEPKSA-N Sinónimo: 1s,4r-1,7,7-trimethylbicyclo 2.2.1 heptan-2-yl acetate PubChem CID: 6950273 IUPAC Name: [(1S,3S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate SMILES: CC(=O)OC1CC2CCC1(C2(C)C)C

(S)-verbenone, Maybridge™

CAS: 1196-01-6 Fórmula molecular: C10H14O Molecular Weight (g/mol): 150.221 InChI Key: DCSCXTJOXBUFGB-JGVFFNPUSA-N Sinónimo: levoverbenone, --verbenone, l-verbenone, 1s---verbenone, --2-pinen-4-one, verbenone, unii-2xp0j7754u, 1s,5s-4,6,6-trimethylbicyclo 3.1.1 hept-3-en-2-one, verbenone, l, bicyclo 3.1.1 hept-3-en-2-one, 4,6,6-trimethyl-, 1s,5s PubChem CID: 92874 ChEBI: CHEBI:78316 IUPAC Name: (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one SMILES: CC1=CC(=O)C2CC1C2(C)C

Alfa Aesar™ 2,6-Di-tert-butyl-p-benzoquinone, 98+%

CAS: 719-22-2 Fórmula molecular: C14H20O2 Molecular Weight (g/mol): 220.312 Número MDL: MFCD00001601 InChI Key: RDQSIADLBQFVMY-UHFFFAOYSA-N Sinónimo: 2,6-di-tert-butyl-p-benzoquinone, 2,6-di-tert-butyl-1,4-benzoquinone, 2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione, 2,6-di-tert-butylbenzoquinone, 2,6-di-tert-butylquinone, 2,6-di-t-butyl-p-benzoquinone, 2,5-cyclohexadiene-1,4-dione, 2,6-bis 1,1-dimethylethyl, p-benzoquinone, 2,6-di-tert-butyl, unii-4c9d8l0y0t, 2,6-di tert-butyl benzo-1,4-quinone PubChem CID: 12867 IUPAC Name: 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione SMILES: CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C

3-Carene, 90%, stabilized, ACROS Organics™

CAS: 13466-78-9 Fórmula molecular: C10H16 Molecular Weight (g/mol): 136.23 Número MDL: MFCD00001315 InChI Key: BQOFWKZOCNGFEC-UHFFFAOYSA-N Sinónimo: 3-carene, carene, 3,7,7-trimethylbicyclo 4.1.0 hept-3-ene, delta-3-carene, monoterpenes, alpha-carene, bicyclo 4.1.0 hept-3-ene, 3,7,7-trimethyl, +--delta3-carene, + car-3-ene, +--3-carene PubChem CID: 26049 ChEBI: CHEBI:35661 IUPAC Name: 4,7,7-trimethylbicyclo[4.1.0]hept-3-ene SMILES: CC1=CCC2C(C1)C2(C)C

1,4-Cineole, 85%, ACROS Organics™

CAS: 470-67-7 Fórmula molecular: C10H18O Molecular Weight (g/mol): 154.25 InChI Key: RFFOTVCVTJUTAD-UHFFFAOYSA-N Sinónimo: 1,4-cineole, isocineole, 1,4-cineol, 1,4-epoxy-p-menthane, isocineple, 1,4-cineole natural, p-menthane, 1,4-epoxy, unii-b55jtu839b, fema no. 3658 PubChem CID: 10106 ChEBI: CHEBI:80788 IUPAC Name: 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane SMILES: CC(C)C12CCC(O1)(CC2)C

2,6-Di-tert-butyl-p-benzoquinone, 98%, ACROS Organics™

CAS: 719-22-2 Fórmula molecular: C14H20O2 Molecular Weight (g/mol): 220.31 InChI Key: RDQSIADLBQFVMY-UHFFFAOYSA-N Sinónimo: 2,6-di-tert-butyl-p-benzoquinone, 2,6-di-tert-butyl-1,4-benzoquinone, 2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione, 2,6-di-tert-butylbenzoquinone, 2,6-di-tert-butylquinone, 2,6-di-t-butyl-p-benzoquinone, 2,5-cyclohexadiene-1,4-dione, 2,6-bis 1,1-dimethylethyl, p-benzoquinone, 2,6-di-tert-butyl, unii-4c9d8l0y0t, 2,6-di tert-butyl benzo-1,4-quinone PubChem CID: 12867 IUPAC Name: 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione SMILES: CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C

Linalyl acetate, 95%, synthetic, ACROS Organics™

CAS: 115-95-7 Fórmula molecular: C12H20O2 Molecular Weight (g/mol): 196.28 Número MDL: MFCD00008907 InChI Key: UWKAYLJWKGQEPM-UHFFFAOYSA-N Sinónimo: linalyl acetate, linalool acetate, bergamiol, bergamol, linalol acetate, lynalyl acetate, licareol acetate, bergamot mint oil, acetic acid linalool ester, 3,7-dimethyl-1,6-octadien-3-ol acetate PubChem CID: 8294 ChEBI: CHEBI:78333 IUPAC Name: 3,7-dimethylocta-1,6-dien-3-yl acetate SMILES: CC(=CCCC(C)(C=C)OC(=O)C)C

Alfa Aesar™ 3,4'-Diisopropylbiphenyl, 94%

CAS: 61434-46-6 Fórmula molecular: C18H22 Molecular Weight (g/mol): 238.374 Número MDL: MFCD00043539 InChI Key: LHNUPUGVRFQTLK-UHFFFAOYSA-N Sinónimo: 3,4'-diisopropylbiphenyl, 3,4'-di-iso-propylbiphenyl, 3,4'-diisopropyl-1,1'-biphenyl, unii-gf449ran44, 1,1'-biphenyl,3,4'-bis 1-methylethyl, 1-methylethyl-3-4-methylethyl phenyl benzene, 1-isopropyl-3-4-isopropylphenyl benzene, 3,4-di-iso-propylbiphenyl, 1,1'-biphenyl, 3,4'-diisopropyl, 3,4'-diisopropyl-1,1'-biphenyl # PubChem CID: 123379 IUPAC Name: 1-propan-2-yl-3-(4-propan-2-ylphenyl)benzene SMILES: CC(C)C1=CC=C(C=C1)C2=CC(=CC=C2)C(C)C

Di-µ-chlorobis(p-cymene)chlororuthenium(II), 98%, ACROS Organics™

CAS: 52462-29-0 Fórmula molecular: C20H28Cl4Ru2 Molecular Weight (g/mol): 612.39 Número MDL: MFCD00064793 InChI Key: LAXRNWSASWOFOT-UHFFFAOYSA-J Sinónimo: dichloro p-cymene ruthenium ii dimer, di-mu-chloro-bis chloro p-cymene ruthenium ii, rucl2 p-cymene 2, ru p-cymene cl2 2, dichloro p-cymene ruthenium dimer, p-cymene ruthenium ii chloride dimer, dichloro-p-cymene ruthenium ii dimer PubChem CID: 10908223 IUPAC Name: dichlororuthenium;1-methyl-4-propan-2-ylbenzene SMILES: CC1=CC=C(C=C1)C(C)C.CC1=CC=C(C=C1)C(C)C.Cl[Ru]Cl.Cl[Ru]Cl

Norcamphor, 99%, ACROS Organics™

CAS: 497-38-1 Fórmula molecular: C7H10O Molecular Weight (g/mol): 110.16 Número MDL: MFCD00074823 InChI Key: KPMKEVXVVHNIEY-UHFFFAOYSA-N Sinónimo: norcamphor, 2-norbornanone, bicyclo 2.2.1 heptan-2-one, norcampher, 2-oxonorbornane, norbornan-2-one, 2,5-methanocyclohexanone, 8,9,10-trinorbornan-2-one, bicyclo 2.2.1 heptan-3-one PubChem CID: 10345 IUPAC Name: bicyclo[2.2.1]heptan-3-one SMILES: C1CC2CC1CC2=O

Alfa Aesar™ (1S)-(+)-Camphor-10-sulfonyl chloride, 97%

CAS: 21286-54-4 Fórmula molecular: C10H15ClO3S Molecular Weight (g/mol): 250.737 Número MDL: MFCD00064156 InChI Key: BGABKEVTHIJBIW-GMSGAONNSA-N Sinónimo: d +-10-camphorsulfonyl chloride, 1s,4r-7,7-dimethyl-2-oxobicyclo 2.2.1 heptan-1-yl methanesulfonyl chloride, 1s-+-camphor-10-sulfonyl chloride, d-2-oxobornane-10-sulphonyl chloride, 1s-+-10-camphorsulfonyl chloride, d-+-10-camphorsulfonyl chloride, camphor-10-sulfonyl chloride, +-camphor-10-sulfonyl chloride, +-camphor-10-sulfonic acid chloride PubChem CID: 88856 IUPAC Name: [(1R,4S)-7,7-dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl]methanesulfonyl chloride SMILES: CC1(C2CCC1(C(=O)C2)CS(=O)(=O)Cl)C

Alfa Aesar™ 2-Fluoro-alpha-methyl-4-biphenylacetic acid, 99%

CAS: 5104-49-4 Fórmula molecular: C15H13FO2 Molecular Weight (g/mol): 244.265 Número MDL: MFCD00079303 InChI Key: SYTBZMRGLBWNTM-UHFFFAOYSA-N Sinónimo: flurbiprofen, ansaid, froben, antadys, cebutid, flurofen, anside, flurbiprofene, flurbiprofeno, flurbiprofenum PubChem CID: 3394 ChEBI: CHEBI:5130 IUPAC Name: 2-(3-fluoro-4-phenylphenyl)propanoic acid SMILES: CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O

Alfa Aesar™ (1S,2S,3R,5S)-2,3-Pinanediol, 99%

CAS: 18680-27-8 Fórmula molecular: C10H18O2 Molecular Weight (g/mol): 170.252 Número MDL: MFCD00077851 InChI Key: MOILFCKRQFQVFS-OORONAJNSA-N Sinónimo: 1s,2s,3r,5s-+-2,3-pinanediol, 1s,2s,3r,5s-2,6,6-trimethylbicyclo 3.1.1 heptane-2,3-diol, 1s,2s,3r,5s-+-pinanediol, +-pinanediol, pinanediol, +, unii-y6zcv4avra, +-2-hydroxyisopinocampheol, y6zcv4avra, 1s,2s,3r,5s-2,3-pinanediol, bicyclo 3.1.1 heptane-2,3-diol, 2,6,6-trimethyl-, 1s,2s,3r,5s PubChem CID: 10219606 IUPAC Name: (1S,3R,4S,5S)-4,6,6-trimethylbicyclo[3.1.1]heptane-3,4-diol SMILES: CC1(C2CC1C(C(C2)O)(C)O)C

(1R,2R,3S,5R)-(-)-2,3-Pinanediol, 99%, ACROS Organics™

CAS: 22422-34-0 Fórmula molecular: C10H18O2 Molecular Weight (g/mol): 170.25 InChI Key: MOILFCKRQFQVFS-BDNRQGISSA-N Sinónimo: 1r,2r,3s,5r---2,3-pinanediol, 1r,2r,3s,5r---pinanediol, 1r,2r,3s,5r-2,6,6-trimethylbicyclo 3.1.1 heptane-2,3-diol, --2,3-pinanediol, unii-r58l0w3a75, --cis-pinane-cis-2,3-diol, pinanediol, --2-hydroxyisopinocampheol, bicyclo 3.1.1 heptane-2,3-diol, 2,6,6-trimethyl-, 1r,2r,3s,5r PubChem CID: 6553875 IUPAC Name: (1R,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-3,4-diol SMILES: CC1(C2CC1C(C(C2)O)(C)O)C

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