4,4-dimethylpentan-2-ol

• ChemBase ID: 148765
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CC(CC(C)(C)C)O
• Canonical SMILES: CC(CC(C)(C)C)O
• InChI: InChI=1S/C7H16O/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3
• InChIKey: OIBKGNPMOMMSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylpentan-2-ol
• IUPAC Traditional name: 4,4-dimethylpentan-2-ol
• Synonyms: 4,4-Dimethyl-2-pentanol; 4,4-二甲基-2-戊醇

Database IDs

• CAS Number: 6144-93-0
• EC Number: 228-147-8
• MDL Number: MFCD00004548
• PubChem SID: 162242940; 24851446
• PubChem CID: 110789

CALCULATED PROPERTIES

• Acid pKa: 18.256853
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8089632
• LogD (pH = 7.4): 1.8089632
• Log P: 1.8089632
• Molar Refractivity: 35.5774 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-137.5 °C/736 mmHg(lit.)
• Flash Point: 37 °C; 98.6 °F
• Density: 0.815 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.418(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CCH2CH(OH)CH3

DETAILS

Sigma Aldrich - 190586

Packaging
1 g in glass bottle