1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol; 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

• ChemBase ID: 132077
• Molecular Formular: C20H36O2
• Molecular Mass: 308.49864
• Monoisotopic Mass: 308.27153039
• SMILES: CC1=CCC(CC1)C(C)(C)O.CC(=C)C1CCC(CC1)(C)O
• Canonical SMILES: CC(=C)C1CCC(CC1)(C)O.CC1=CCC(CC1)C(O)(C)C
• InChI: InChI=1S/2C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11;1-8(2)9-4-6-10(3,11)7-5-9/h4,9,11H,5-7H2,1-3H3;9,11H,1,4-7H2,2-3H3
• InChIKey: MGABGZGUMNDCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol; 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
• IUPAC Traditional name: terpineol; β-terpineol
• Synonyms: Terpineol; 松油醇

Database IDs

• CAS Number: 8000-41-7
• EC Number: 232-268-1; 202-680-6
• MDL Number: MFCD00166983
• PubChem SID: 24888686; 162226354; 24901444; 24900141; 24850047
• PubChem CID: 16211350
• FEMA ID: 3045
• Council of Europe Number: 62c
• Flavis Number: 2.014

CALCULATED PROPERTIES

• Acid pKa: 19.402267
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1742973
• LogD (pH = 7.4): 2.1742976
• Log P: 2.1742976
• Molar Refractivity: 48.4619 cm^3
• Polarizability: 18.809866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 213-218 °C(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 0.93 g/mL at 25 °C(lit.); 0.934 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.482-1.485; n20/D 1.484

Safety Information

• RTECS: WZ6600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1; 2
• Risk Statements: 36/37/38; 37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H335
• GHS Precautionary statements: P261; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~95%; ≥97.0%
• Grade: Kosher; natural; SAJ first grade
• Compostion: α-terpineol, ~65%; β-terpineol, ~10%; γ-terpineol, ~20%
• Description: mixture of isomers
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - 86480

Caution
may crystallize out under cold conditions
Packaging
1, 2.5 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 16406

Caution
may cristallize out under cold conditions