4-methyl-1-phenylpentan-2-ol

• ChemBase ID: 142098
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: CC(C)CC(Cc1ccccc1)O
• Canonical SMILES: OC(Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
• InChIKey: IUADYGVMSDKSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-phenylpentan-2-ol
• IUPAC Traditional name: 4-methyl-1-phenylpentan-2-ol
• Synonyms: 4-Methyl-1-phenyl-2-pentanol; α-Isobutylphenethyl alcohol; 4-甲基-1-苯基-2-戊醇; α-异丁基苯乙醇

Database IDs

• CAS Number: 7779-78-4
• EC Number: 231-939-6
• MDL Number: MFCD00209515
• PubChem SID: 24900919; 162236329
• PubChem CID: 62661
• FEMA ID: 2208
• Council of Europe Number: 2031c
• Flavis Number: 2.065

CALCULATED PROPERTIES

• Acid pKa: 15.145116
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1652424
• LogD (pH = 7.4): 3.1652424
• Log P: 3.1652424
• Molar Refractivity: 55.7213 cm^3
• Polarizability: 21.94989 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Organoleptic: musty; herbaceous; green; floral

Safety Information

• RTECS: DA0513300
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36-52/53
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H18O

DETAILS

Sigma Aldrich - W220841

Biochem/physiol Actions
Taste at 10 ppm
Packaging
25, 100 g in poly bottle