2-methylhexanoic acid

• ChemBase ID: 145785
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCCC(C)C(=O)O
• Canonical SMILES: CC(C(=O)O)CCCC
• InChI: InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: CVKMFSAVYPAZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylhexanoic acid
• IUPAC Traditional name: 2-methylhexanoic acid
• Synonyms: 2-Methylcaproic acid; 2-Methylhexanoic acid; 2-甲己酸; 2-甲基己酸

Database IDs

• CAS Number: 4536-23-6
• EC Number: 224-883-9
• MDL Number: MFCD00002674
• Beilstein Number: 1721227
• PubChem SID: 24901542; 24885210; 24860532; 162239987
• PubChem CID: 20653
• FEMA ID: 3191
• Council of Europe Number: 582
• Flavis Number: 8.035

CALCULATED PROPERTIES

• Acid pKa: 5.103146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8109096
• LogD (pH = 7.4): 0.079545006
• Log P: 2.3538823
• Molar Refractivity: 35.6481 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: 209-210 °C(lit.); 209-210°C
• Flash Point: 105°C(221°F); 106 °C; 222.8 °F
• Density: 0.916; 0.918 g/mL at 25 °C(lit.)
• Refractive Index: 1.4205; n20/D 1.422; n20/D 1.422(lit.)
• Vapor Pressure: 0.0576 mmHg ( 25 °C)(lit.)

Safety Information

• RTECS: MO8400600
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95% (GC); ≥99%; 98%; 99%
• Grade: FG; Halal; Kosher; technical
• Linear Formula: CH3(CH2)3CH(CH3)COOH

DETAILS

Sigma Aldrich - 338273

Packaging
5 g in glass bottle

Sigma Aldrich - W319104

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