2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol

• ChemBase ID: 158190
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC1=CC[C@@H](CC1)C(C)(C)O
• Canonical SMILES: CC1=CC[C@@H](CC1)C(O)(C)C
• InChI: InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1
• InChIKey: WUOACPNHFRMFPN-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol
• IUPAC Traditional name: (+)-α-terpineol
• Synonyms: (R)-p-Menth-1-en-8-ol; (R)-2-(4-Methyl-3-cyclohexenyl)isopropanol; (+)-α-Terpineol; (R)-2-(4-甲基-3-环己烯基)异丙醇; (R)-对薄荷-1-烯-8-醇; (+)-α-松油醇

Database IDs

• CAS Number: 7785-53-7
• EC Number: 232-081-5
• MDL Number: MFCD00171435
• Beilstein Number: 2041428
• PubChem SID: 162252326; 24888080
• PubChem CID: 442501

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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 194 °F; 90 °C
• Density: 0.94 g/mL at 20 °C(lit.)
• Optical Rotation: [α]20/D +84±10°, neat

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC)
• Grade: analytical standard, for terpene analysis
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - 83073

Packaging
5 mL in glass bottle