(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

• ChemBase ID: 126175
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: OC(C)(CCC=C(C)C)[C@@H]1CC=C(C)CC1
• Canonical SMILES: CC(=CCCC([C@H]1CCC(=CC1)C)(O)C)C
• InChI: InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1
• InChIKey: RGZSQWQPBWRIAQ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
• IUPAC Traditional name: bisabolol
• Synonyms: Levomenol; Bisabolol; (-)-alpha-Bisabolol; (-)-6-Methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol; (-)-α-Bisabolol; (-)-6-甲基-2-(4-甲基-3-环己烯-1-基)-5-庚烯-2-醇; 左美诺醇; (-)-α-红没药醇

Database IDs

• CAS Number: 23089-26-1
• EC Number: 208-205-9
• MDL Number: MFCD03412455
• Beilstein Number: 5733954
• PubChem SID: 162220516; 24848674
• PubChem CID: 10586; 442343
• Chemspider ID: 390796
• Unique Ingredient Identifier: 24WE03BX2T
• Wikipedia Title: Bisabolol

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9119651
• LogD (pH = 7.4): 3.9119656
• Log P: 3.9119656
• Molar Refractivity: 72.1875 cm^3
• Polarizability: 27.80676 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153°C (at 12 mmHg)
• Flash Point: 135 °C; 275 °F
• Density: 0.92 g cm^-3
• Refractive Index: n20/D 1.496
• Optical Rotation: [α]/D -58±5°, neat; [α]/D -60±2°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C15H26O

DETAILS

Sigma Aldrich - 14462

Packaging
5, 25 mL in glass bottle