2-methylheptan-3-ol

• ChemBase ID: 107389
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCCC(O)C(C)C
• Canonical SMILES: CCCCC(C(C)C)O
• InChI: InChI=1S/C8H18O/c1-4-5-6-8(9)7(2)3/h7-9H,4-6H2,1-3H3
• InChIKey: QGVFLDUEHSIZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylheptan-3-ol
• IUPAC Traditional name: 3-heptanol, 2-methyl-
• Synonyms: 2-METHYL-3-HEPTANOL; n-Butyl isopropyl carbinol; 2-Methyl-3-heptanol; 2-甲基-3-庚醇

Database IDs

• CAS Number: 18720-62-2
• EC Number: 242-530-7
• MDL Number: MFCD00021938
• Beilstein Number: 1719276
• PubChem SID: 162094557
• PubChem CID: 86781

CALCULATED PROPERTIES

• Acid pKa: 18.827173
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5539608
• LogD (pH = 7.4): 2.5539608
• Log P: 2.5539608
• Molar Refractivity: 40.1503 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: -80°C
• Boiling Point: 160°CC; 170-172°C
• Flash Point: 57°C(134°F)
• Density: 0.81 g/ml; 0.823
• Refractive Index: 1.4250

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• Risk Statements: R:10
• Safety Statements: S:9-16-29
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: tech. 90%

DETAILS

MP Biomedicals - 05203508

MP Biomedicals Rare Chemical collection