2-methylheptanoic acid

• ChemBase ID: 8000
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CC(C(=O)O)CCCCC
• Canonical SMILES: CCCCCC(C(=O)O)C
• InChI: InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
• InChIKey: NKBWMBRPILTCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylheptanoic acid
• IUPAC Traditional name: 2-methylheptanoic acid
• Synonyms: 2-Methylheptanoic acid; 2-Methylheptanoic acid; 2-甲基庚酸

Database IDs

• CAS Number: 1188-02-9
• EC Number: 214-704-2
• MDL Number: MFCD00142944
• PubChem SID: 24901274; 160971307
• PubChem CID: 14475
• FEMA ID: 2706
• Council of Europe Number: 2003
• Flavis Number: 8.047

CALCULATED PROPERTIES

• Acid pKa: 5.148228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2871404
• LogD (pH = 7.4): 0.56658304
• Log P: 2.7984512
• Molar Refractivity: 40.2491 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-141°C/30mm; 140 °C/30 mmHg(lit.)
• Flash Point: >110°C(230°F)
• Density: 0.906; 0.906 g/mL at 25 °C(lit.)
• Refractive Index: 1.4255; n20/D 1.425(lit.)
• Organoleptic: butter; cheese; creamy

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39-60; 26-39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H318-H315-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97%; 97%; 98%
• Grade: Halal; Kosher
• Linear Formula: CH3(CH2)4CH(CH3)CO2H

DETAILS

Sigma Aldrich - W270601

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in poly drum