5-methylhexanoic acid

• ChemBase ID: 8091
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: C(CCC(=O)O)C(C)C
• Canonical SMILES: CC(CCCC(=O)O)C
• InChI: InChI=1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: MHPUGCYGQWGLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhexanoic acid
• IUPAC Traditional name: 5-methylhexanoic acid
• Synonyms: ISOAMYLACETIC ACID; Isoheptanoic acid; 5-Methylhexanoic acid; 5-Methylhexanoic acid; 5-Methylcaproic acid; 5-甲基己酸

Database IDs

• CAS Number: 628-46-6
• MDL Number: MFCD00036494
• PubChem SID: 160971398
• PubChem CID: 12344

CALCULATED PROPERTIES

• Acid pKa: 5.147891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5863713
• LogD (pH = 7.4): -0.13427126
• Log P: 2.0979152
• Molar Refractivity: 35.6222 cm^3
• Polarizability: 14.140562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216°C; 216°C
• Flash Point: 102°C(216°F)
• Density: 0.91
• Refractive Index: 1.4220

Safety Information

• RTECS: MO8400900
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%

DETAILS

MP Biomedicals - 05211810

MP Biomedicals Rare Chemical collection