3,5,5-trimethylcyclohex-2-en-1-ol

• ChemBase ID: 145352
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: CC1=CC(CC(C1)(C)C)O
• Canonical SMILES: CC1=CC(O)CC(C1)(C)C
• InChI: InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3
• InChIKey: LDRWAWZXDDBHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethylcyclohex-2-en-1-ol
• IUPAC Traditional name: 3,5,5-trimethylcyclohex-2-en-1-ol
• Synonyms: Isophorol; 3,5,5-Trimethyl-2-cyclohexen-1-ol; 三甲基环己烯醇; 3,5,5-三甲基-2-环己烯-1-醇

Database IDs

• CAS Number: 470-99-5
• EC Number: 207-433-6
• MDL Number: MFCD00001554
• Beilstein Number: 1929064
• PubChem SID: 24851473; 162239558; 24889660
• PubChem CID: 79016

CALCULATED PROPERTIES

• Acid pKa: 18.173292
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9051067
• LogD (pH = 7.4): 1.9051068
• Log P: 1.9051068
• Molar Refractivity: 43.5438 cm^3
• Polarizability: 16.964273 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79.5-81.5 °C/8 mmHg(lit.)
• Flash Point: 176 °F; 80 °C
• Density: 0.918 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472; n20/D 1.472(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95% (GC); 96%
• Grade: technical
• Linear Formula: (CH3)3C6H6OH

DETAILS

Sigma Aldrich - 191183

Packaging
10 g in glass bottle