(5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol

• ChemBase ID: 145488
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CC1=CC[C@H](CC1O)C(=C)C
• Canonical SMILES: CC(=C)[C@@H]1CC=C(C(C1)O)C
• InChI: InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10?/m1/s1
• InChIKey: BAVONGHXFVOKBV-YHMJZVADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol
• IUPAC Traditional name: (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol
• Synonyms: p-Mentha-6,8-dien-2-ol; (-)-Carveol, mixture of isomers; (-)-Carveol, mixture of isomers; L-Carveol, mixture of cis and trans; (5R)-5-Isopropenyl-2-methyl-2-cyclohexenol; (-)-Carveol; 葛缕醇; (-)-香芹醇，异构体混合物; (-)-香芹醇，异构体混合物; L-香芹醇，顺式和反式混合物; (-)-香芹醇; L-香芹醇

Database IDs

• CAS Number: 99-48-9
• EC Number: 202-757-4
• MDL Number: MFCD00869995
• Beilstein Number: 6269416
• PubChem SID: 24900945; 24851543; 162239693
• PubChem CID: 2724032
• FEMA ID: 2247
• Council of Europe Number: 2027
• Flavis Number: 2.062

CALCULATED PROPERTIES

• Acid pKa: 18.207237
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9890015
• LogD (pH = 7.4): 1.9890016
• Log P: 1.9890016
• Molar Refractivity: 47.9958 cm^3
• Polarizability: 18.574406 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 226-227 °C/751 mmHg(lit.); 227°C
• Flash Point: 208.4 °F; 98 °C; 98°C(209°F)
• Density: 0.958 g/mL at 25 °C(lit.); 0.96
• Refractive Index: 1.4960; n20/D 1.496; n20/D 1.496(lit.)
• Optical Rotation: [α]20/D -112°, c = 1 in chloroform; [α]22/D -115°, c = 1 in chloroform
• Organoleptic: herbaceous; minty

Safety Information

• RTECS: OS8400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; ≥95.0% (sum of isomers, GC); ≥98% (sum of isomers, GC); 97%
• Grade: analytical standard; FG; Halal; Kosher; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H16O

DETAILS

Sigma Aldrich - 192384

Packaging
10, 50 g in glass bottle

Sigma Aldrich - W224707

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum