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

• ChemBase ID: 144617
• 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-/m1/s1
• InChIKey: WUOACPNHFRMFPN-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98-55-5; 10482-56-1
• EC Number: 233-986-8; 202-680-6
• MDL Number: MFCD00001557; MFCD00075926
• Beilstein Number: 2325137
• PubChem SID: 162238829; 24867093; 24901445; 24901443
• PubChem CID: 443162
• FEMA ID: 3045
• Council of Europe Number: 62c; 62
• 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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-35 °C(lit.); 31-35°C
• Boiling Point: 217-218 °C(lit.); 217-218°C
• Flash Point: 194 °F; 90 °C; 90°C(194°F)
• Density: 0.93; 0.93 g/mL at 25 °C(lit.); 0.930-0.936 g/mL at 25 °C
• Refractive Index: 1.4820; n20/D 1.482(lit.); n20/D 1482(lit.)
• Organoleptic: lilac

Safety Information

• RTECS: GW6307000; WZ6700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1; 2
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-36; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P210-P280-P370+P378-P403+P235-P501; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515); FDA 21 CFR (178.1010)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; 90%; 95%
• Grade: FG; Halal; Kosher; natural; NI; technical grade
• Description: mixture of isomers (alpha-, (E)-beta, (Z)-beta, gamma-, terpinen-4-ol, and terpinen-1-ol)
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - W304506

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum

Sigma Aldrich - 432628

Other Notes
Optical rotation varies with isomer mix.
remainder γ-isomer
Packaging
50, 250 mL in poly bottle

Sigma Aldrich - W304522

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum