2,4,4-trimethylpentan-1-ol

• ChemBase ID: 149042
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CC(CC(C)(C)C)CO
• Canonical SMILES: OCC(CC(C)(C)C)C
• InChI: InChI=1S/C8H18O/c1-7(6-9)5-8(2,3)4/h7,9H,5-6H2,1-4H3
• InChIKey: ZNRVRWHPZZOTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4-trimethylpentan-1-ol
• IUPAC Traditional name: 2,4,4-trimethylpentan-1-ol
• Synonyms: 2,4,4-Trimethyl-1-pentanol; 2,4,4-三甲基-1-戊醇

Database IDs

• CAS Number: 16325-63-6
• EC Number: 240-403-0
• MDL Number: MFCD00004741
• PubChem SID: 162243211; 24851234
• PubChem CID: 85984

CALCULATED PROPERTIES

• Acid pKa: 17.358871
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2019296
• LogD (pH = 7.4): 2.2019296
• Log P: 2.2019296
• Molar Refractivity: 40.2312 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-169 °C/740 mmHg(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 0.818 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.427(lit.)

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CCH2CH(CH3)CH2OH

DETAILS

Sigma Aldrich - 186678

Packaging
5, 25 g in glass bottle