3-methylpentane-1,5-diol

• ChemBase ID: 152298
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: CC(CCO)CCO
• Canonical SMILES: OCCC(CCO)C
• InChI: InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3
• InChIKey: SXFJDZNJHVPHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpentane-1,5-diol
• IUPAC Traditional name: 1,5-pentanediol, 3-methyl-
• Synonyms: 3-Methyl-1,5-pentanediol; 3-methylpentane-1,5-diol; 3-甲基-1,5-戊二醇; 3-甲基-1,5-戊烷二醇

Database IDs

• CAS Number: 4457-71-0
• EC Number: 224-709-1
• MDL Number: MFCD00039547
• Beilstein Number: 1697331
• PubChem SID: 24885766; 162246443
• PubChem CID: 20524

CALCULATED PROPERTIES

• Acid pKa: 17.109749
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.10023107
• LogD (pH = 7.4): 0.10023109
• Log P: 0.10023109
• Molar Refractivity: 33.2132 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 143 °C; 143°C(289°F); 289.4 °F
• Density: 0.97; 0.974 g/mL at 20 °C(lit.)
• Refractive Index: 1.454; n20/D 1.454
• Hydrophobicity(logP): -0.236

Safety Information

• RTECS: SA0800000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 99%
• Linear Formula: HOCH2CH2CH(CH3)CH2CH2OH

DETAILS

Sigma Aldrich - 68346

Packaging
1 L in glass bottle
250 mL in glass bottle