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

• ChemBase ID: 156331
• Molecular Formular: C15H26O
• Molecular Mass: 222.36634
• Monoisotopic Mass: 222.19836545
• SMILES: CC1=CCC(CC1)C(C)(CCC=C(C)C)O
• Canonical SMILES: CC(=CCCC(C1CCC(=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
• InChIKey: RGZSQWQPBWRIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 515-69-5
• EC Number: 208-205-9
• MDL Number: MFCD00129082; MFCD03846910
• Beilstein Number: 5733954
• Merck Index: 141241
• PubChem SID: 162250469; 24851411
• PubChem CID: 10586

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

• Flash Point: 135 °C; 135°C(275°F); 275 °F
• Density: 0.93; 0.93 g/mL at 20 °C(lit.)
• Refractive Index: 1.4950

Safety Information

• RTECS: MJ9685000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥85% (GC); 96%
• Grade: technical
• Empirical Formula (Hill Notation): C15H26O