3-methylheptan-4-ol

• ChemBase ID: 107382
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCC(O)C(C)CC
• Canonical SMILES: CCCC(C(CC)C)O
• InChI: InChI=1S/C8H18O/c1-4-6-8(9)7(3)5-2/h7-9H,4-6H2,1-3H3
• InChIKey: JMRDKKYZLXDPLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylheptan-4-ol
• IUPAC Traditional name: 4-heptanol, 3-methyl-
• Synonyms: 3-METHYL-4-HEPTANOL; sec-Butyl n-propyl carbinol; 3-Methyl-4-heptanol, erythro + threo; 3-甲基-4-庚醇, 苏式赤式混合物

Database IDs

• CAS Number: 1838-73-9
• EC Number: 217-414-4
• MDL Number: MFCD00021931
• Beilstein Number: 1719273
• PubChem SID: 162088327
• PubChem CID: 102700

CALCULATED PROPERTIES

• Acid pKa: 19.150932
• 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

• Boiling Point: 173-175°C
• Flash Point: 59°C(138°F)
• Density: 0.833
• Refractive Index: 1.4270

Safety Information

• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• 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: 95%

DETAILS

MP Biomedicals - 05203499

MP Biomedicals Rare Chemical collection