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

• ChemBase ID: 104673
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC1=CCC(CC1)C(C)(C)O
• Canonical SMILES: CC1=CCC(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
• InChIKey: WUOACPNHFRMFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
• IUPAC Traditional name: terpineol
• Synonyms: α-TERPINEOL; alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanol; alpha-Terpineol; Terpineol, mixed isomers; 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol; 4-Trimethyl-3-cyclohexene-1-methanol; p-menth-1-en-8-ol; TERPINEOL; alpha-Terpineol; α-Terpineol; p-Menth- 1-en-8-ol; α,α,4- Trimethylcyclohex- 3-ene- 1-methanol; Terpene alcohol; α-萜品醇, 96%最低

Database IDs

• CAS Number: 98-55-5; 8000-41-7
• EC Number: 202-680-6; 232-268-1
• MDL Number: MFCD00166983; MFCD00001557
• Merck Index: 149171
• PubChem SID: 162091615
• PubChem CID: 17100
• CHEBI ID: 22469
• CHEMBL: 507795
• Chemspider ID: 13850142
• Unique Ingredient Identifier: 21334LVV8W
• Wikipedia Title: Terpineol

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

• Apperance: Liquid
• Melting Point: 18 °C; 31-32°C; 31-36°C; 35-40°C
• Boiling Point: 210-219°C; 213-218°C; 218-221°C; 219 °C; 81-82 °C at 4.5 mmHg
• Flash Point: 193°C; 90°C(194°F); 91°C(196°F)
• Density: 0.930; 0.9338 g/cm^3; 0.934; 0.935 g/ml @ 20°C
• Refractive Index: 1.4830; 1.484
• Vapor Pressure: 0.023 mm Hg at 20 °C (reported).
• Hydrophobicity(logP): 2.629

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: WZ6600000; WZ6700000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38; 38; R:36/37/38
• Safety Statements: 23-26-37-60; 37-60; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H315-H227-H303; H315-H319-H335
• GHS Precautionary statements: P210-P280-P302+P352-P321-P403+P235-P501A; P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 96%; 98%

DETAILS

MP Biomedicals - 05218932

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156753

Mixed isomers, but predominantly
the α-form.
1 ml = approx. 0.93 g