nonanoic acid

• ChemBase ID: 105447
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCC(=O)O
• InChI: InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
• InChIKey: FBUKVWPVBMHYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonanoic acid
• IUPAC Traditional name: nonanoic acid
• Synonyms: n-NONYLIC ACID; Pelargonic acid; NONANOIC ACID; Nonanoic acid; 1-Octanecarboxylic acid; Acid C9; 天竺葵酸; 洋锈球酸; 壬酸

Database IDs

• CAS Number: 112-05-0
• EC Number: 203-931-2
• MDL Number: MFCD00004433
• Beilstein Number: 1752351
• Merck Index: 147070
• PubChem SID: 24897735; 162092346; 24886629; 24897609; 24901326
• PubChem CID: 8158
• CHEBI ID: 29019
• Chemspider ID: 7866
• FEMA ID: 2784
• KEGG ID: C01601
• Wikipedia Title: Nonanoic_acid
• Council of Europe Number: 29
• Flavis Number: 8.029

CALCULATED PROPERTIES

• Acid pKa: 5.2291803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.687625
• LogD (pH = 7.4): 0.9894736
• Log P: 3.144602
• Molar Refractivity: 44.8766 cm^3
• Polarizability: 17.8164 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.3 g/l in water
• Apperance: Clear to yellowish oily liquid
• Melting Point: 10-12°C; 12.5 °C (54.5 °F); 12.5 °C; 12.5°C; 9 °C(lit.)
• Boiling Point: 253-255°C; 254 °C; 255 °C (491 °F); 255°C; 268-269 °C(lit.)
• Flash Point: 114 °C; 140 °C; 140°C(284°F); 284 °F
• Auto Ignition Point: 405 °C
• Density: 0.900 g/cm^3; 0.905; 0.906 (water = 1); 0.906 g/ml; 0.906 g/mL at 25 °C(lit.)
• Refractive Index: 1.4315; n20/D 1.432; n20/D 1.432(lit.)
• Vapor Pressure: <0.1 mmHg ( 20 °C); Low, l mm Hg at 108 °C
• Vapor Density: 5.5 (vs air)
• pKa: 4.96
• Organoleptic: cheese; waxy

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RA6650000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760; 3265; UN3265
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3; II; III
• Australian Hazchem: 2X
• Risk Statements: 34; R:34; R34
• Safety Statements: 26-28-36/37/39-45; S:26-28-45-36/37/39; S1/2 S26 S28 S36/37/39 S45
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• Main Hazard: Corrosive (C)
• NFPA704:
  

  1

  3

  0
• Explode Limits: 9 %
• GHS Hazard statements: H314; H314-H318-H303-H313
• 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
• Storage Temperature: 2-8°C
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95% (GC); ≥96%; ≥97%; ≥97.0% (GC); ≥99.5% (GC); 96%; 97%; 97-99%
• Grade: analytical standard; Halal; Kosher; NI; purum; technical
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)7COOH

DETAILS

MP Biomedicals - 02190251

Purity: 97-99%
1 ml = approx. 0.90 g

MP Biomedicals - 05211504

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N5502

包装
25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N5502.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W278408

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10, 20 kg in poly drum

Sigma Aldrich - N29902

Packaging
1 L in glass bottle
500 mL in glass bottle