4-methylnonanoic acid

• ChemBase ID: 146814
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCC(C)CCC(=O)O
• Canonical SMILES: CCCCCC(CCC(=O)O)C
• InChI: InChI=1S/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
• InChIKey: WQTZCQIRCYSUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylnonanoic acid
• IUPAC Traditional name: 4-methylnonanoic acid
• Synonyms: 4-Methylnonanoic acid; 4-甲基壬酸

Database IDs

• CAS Number: 45019-28-1
• EC Number: 256-180-8
• MDL Number: MFCD00051789
• Beilstein Number: 1758201
• PubChem SID: 162241006; 24901788
• PubChem CID: 62003
• FEMA ID: 3574
• Council of Europe Number: 11925
• Flavis Number: 8.062

CALCULATED PROPERTIES

• Acid pKa: 5.2587595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9936552
• LogD (pH = 7.4): 1.3046658
• Log P: 3.4316213
• Molar Refractivity: 49.4252 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 292-293 °C(lit.); 292-293°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.871 g/mL at 25 °C(lit.); 0.905
• Refractive Index: 1.4370; n20/D 1.4355(lit.)
• Organoleptic: meaty

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-43-52/53
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317; 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 97%
• Grade: Halal; Kosher; NI
• Linear Formula: CH3(CH2)4CH(CH3)CH2CH2CO2H

DETAILS

Sigma Aldrich - W357405

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in poly bottle