3-methyldecan-4-ol

• ChemBase ID: 295573
• Molecular Formular: C11H24O
• Molecular Mass: 172.30766
• Monoisotopic Mass: 172.18271539
• SMILES: CCCCCCC(C(C)CC)O
• Canonical SMILES: CCCCCCC(C(CC)C)O
• InChI: InChI=1S/C11H24O/c1-4-6-7-8-9-11(12)10(3)5-2/h10-12H,4-9H2,1-3H3
• InChIKey: SBMFCRFCWMMVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyldecan-4-ol
• IUPAC Traditional name: 3-methyldecan-4-ol
• Synonyms: 2-Butyl n-hexyl carbinol; 3-Methyl-4-decanol, erythro + threo; 3-甲基-4-正癸醇, 赤式+苏式

Database IDs

• CAS Number: 55816-17-6
• MDL Number: MFCD00046702
• PubChem SID: 180681104
• PubChem CID: 143312

CALCULATED PROPERTIES

• Acid pKa: 19.103077
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8876667
• LogD (pH = 7.4): 3.887667
• Log P: 3.887667
• Molar Refractivity: 53.9533 cm^3
• Polarizability: 21.629404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%