4-methyloctanoic acid

• ChemBase ID: 7867
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: O=C(O)CCC(C)CCCC
• Canonical SMILES: CCCCC(CCC(=O)O)C
• InChI: InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
• InChIKey: LEGGANXCVQPIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyloctanoic acid
• IUPAC Traditional name: 4-methyloctanoic acid
• Synonyms: (±)-4-Methyloctanoic acid; 4-Methyloctanoic acid; (±)-4-METHYLOCTANOIC ACID; 4-Methyloctanoic acid; (±)-4-甲基辛酸; 4-甲基辛酸

Database IDs

• CAS Number: 54947-74-9
• EC Number: 259-404-2
• MDL Number: MFCD00051938
• Beilstein Number: 1755426
• PubChem SID: 24901789; 160971174
• PubChem CID: 62089
• FEMA ID: 3575
• Council of Europe Number: 11926
• Flavis Number: 8.063

CALCULATED PROPERTIES

• Acid pKa: 5.2290454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5299878
• LogD (pH = 7.4): 0.831796
• Log P: 2.9870524
• Molar Refractivity: 44.8242 cm^3
• Polarizability: 17.8164 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-122°C/2mm; 149 °C/22 mmHg(lit.); 272°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.91 g/ml; 0.91 g/mL at 25 °C(lit.); 0.910
• Refractive Index: 1.4335; n20/D 1.433(lit.)
• Organoleptic: cheese; musty; green; mossy; plastic; waxy; meaty

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 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 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3(CH2)3CH(CH3)CH2CH2CO2H

DETAILS

MP Biomedicals - 02155614

1 ml = approx. 0.91 g

Sigma Aldrich - W357502

Biochem/physiol Actions
Odor at 1.0% PG
Taste at 10 ppm
Other Notes
Natural occurrence: Cooked mutton and lamb.