(1S,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol

• ChemBase ID: 149428
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C[C@H]1CC[C@@H]([C@H](C1)O)C(=C)C
• Canonical SMILES: C[C@H]1CC[C@@H]([C@H](C1)O)C(=C)C
• InChI: InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1
• InChIKey: ZYTMANIQRDEHIO-AEJSXWLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol
• IUPAC Traditional name: (1S,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol
• Synonyms: (1S,2R,5S)-2-Isopropenyl-5-methylcyclohexanol; (1S,3S,4R)-p-Menth-8-en-3-ol; (+)-Isopulegol; (1S,2R,5S)-2-异丙烯基-5-甲基环己醇; (1S,3S,4R)-对薄荷-8-烯-3-醇; (+)-异蒲勒醇

Database IDs

• CAS Number: 104870-56-6
• MDL Number: MFCD00213790
• Beilstein Number: 4659691
• PubChem SID: 24881708; 24867322; 162243593
• PubChem CID: 1268090

CALCULATED PROPERTIES

• Acid pKa: 19.465338
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3166273
• LogD (pH = 7.4): 2.3166273
• Log P: 2.3166273
• Molar Refractivity: 47.2228 cm^3
• Polarizability: 18.809866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91 °C/12 mmHg(lit.)
• Flash Point: 172.4 °F; 78 °C
• Density: 0.912 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.469(lit.); n20/D 1.470
• Optical Rotation: [α]20/D +22±0.5°, neat; [α]20/D +22°, neat

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 99%
• Grade: analytical standard, for terpene analysis
• Optical Purity: enantiomeric ratio: ≥99.0:1.0 (GC)
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - 439053

Packaging
1 mL in glass bottle