2,4-dimethylpentan-3-ol

• ChemBase ID: 137405
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CC(C)C(C(C)C)O
• Canonical SMILES: OC(C(C)C)C(C)C
• InChI: InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3
• InChIKey: BAYAKMPRFGNNFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylpentan-3-ol
• IUPAC Traditional name: 2,4-dimethyl-3-pentanol
• Synonyms: Diisopropylcarbinol; 2,4-Dimethyl-3-pentanol; Diisopropyl carbinol; 二异丙基甲醇; 2,4-二甲基-3-戊醇

Database IDs

• CAS Number: 600-36-2
• EC Number: 209-993-7
• MDL Number: MFCD00008921
• Beilstein Number: 1731593
• PubChem SID: 162231668; 24849002
• PubChem CID: 11752

CALCULATED PROPERTIES

• Acid pKa: 19.245953
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0297964
• LogD (pH = 7.4): 2.0297964
• Log P: 2.0297964
• Molar Refractivity: 35.4199 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

• Melting Point: -70°C
• Boiling Point: 139-140 °C(lit.); 139-140°C
• Flash Point: 37 °C; 37°C(99°F); 98.6 °F
• Density: 0.828; 0.829 g/mL at 25 °C(lit.)
• Refractive Index: 1.425; n20/D 1.425(lit.)

Safety Information

• RTECS: SA6660000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-22-37/38-41
• Safety Statements: 16-26-39; 23
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226; H226-H302-H315-H318-H335
• GHS Precautionary statements: P261; P261-P280-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: 94%; 97%; 99%
• Grade: technical grade
• Linear Formula: (CH3)2CHCH(OH)CH(CH3)2

DETAILS

Sigma Aldrich - 150045

Packaging
25, 100 g in glass bottle