3-methylheptan-3-ol

• ChemBase ID: 110284
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCCC(C)(O)CC
• Canonical SMILES: CCCCC(CC)(O)C
• InChI: InChI=1S/C8H18O/c1-4-6-7-8(3,9)5-2/h9H,4-7H2,1-3H3
• InChIKey: PQOSNJHBSNZITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylheptan-3-ol
• IUPAC Traditional name: 3-methyl-3-heptanol
• Synonyms: 3-METHYL-3-HEPTANOL; n-Butyl ethyl methyl carbinol; 3-Methyl-3-heptanol; 3-甲基-3-庚醇

Database IDs

• CAS Number: 598-06-1; 5582-82-1
• MDL Number: MFCD00021841
• PubChem SID: 162089329
• PubChem CID: 11710

CALCULATED PROPERTIES

• Acid pKa: 19.094194
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4695647
• LogD (pH = 7.4): 2.4695647
• Log P: 2.4695647
• Molar Refractivity: 40.3169 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -83°C
• Boiling Point: 163°C; 64°C/201mm
• Flash Point: 58°C(136°F)
• Density: 0.828 g/ml; 0.83

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 36/37/38; R:10
• Safety Statements: 26-37; S:9-16-29
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05214427

MP Biomedicals Rare Chemical collection