octanoic acid

• ChemBase ID: 4090
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCC(=O)O
• InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
• InChIKey: WWZKQHOCKIZLMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octanoic acid
• IUPAC Traditional name: caprylic acid
• Synonyms: Octanoic acid; CAPRYLIC ACID PRACTICAL GRADE; Caprylic acid; Octanoic acid; octanoic acid; Octylic acid; n-caprylic acid; octoic acid; n-octanoic acid; capryloate; n-octylic acid; neo-fat 8; Enantic acid; Octic acid; octanoate; n-Octoic acid; Caprylsaeure; Kaprylsaeure; Caprylic acid; Acid C8; C8:0 (Lipid numbers); 羊脂酸; 辛酸; 正辛酸; 辛酸

Database IDs

• CAS Number: 124-07-2
• EC Number: 204-677-5
• MDL Number: MFCD00004429
• Beilstein Number: 1747180
• Merck Index: 141765
• PubChem SID: 46507647; 24892539; 24852965; 24856702; 24852950; 24901336; 160967523; 24901335; 24897989
• PubChem CID: 379
• CHEBI ID: 28837
• CHEMBL: 324846
• Chemspider ID: 370
• DrugBank ID: DB04519
• FEMA ID: 2799
• KEGG ID: D05220
• Unique Ingredient Identifier: OBL58JN025
• Wikipedia Title: Caprylic_acid
• Council of Europe Number: 10c; 10
• Flavis Number: 8.01

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.192975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2191668
• LogD (pH = 7.4): 0.510514
• Log P: 2.7000334
• Molar Refractivity: 40.2756 cm^3
• Polarizability: 15.977569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.92
• LOG S: -2.2
• Solubility (Water): 9.07e-01 g/l

PROPERTIES

Physical Property

• Solubility: 0.068 g/100 mL in water; 0.789 mg/mL at 30 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
• Apperance: Oily colorless liquid
• Melting Point: 15-17 °C(lit.); 16 °C; 16.7°C; 16-16.5°C; 16-17°C
• Boiling Point: 236-238°C; 237 °C(lit.); 237°C; 237-238 °C; 239.3 °C at 1013 hPa; 239.7°C
• Flash Point: >110 °C; >230 °F; 130 °C (open cup and DIN ISO 2592); 132°C(269°F)
• Density: .91 g/cm^3 at 20 °C; 0.91 g/mL at 25 °C(lit.); 0.910; 0.910 g/cm^3
• Refractive Index: 1.4275; n20/D 1.428; n20/D 1.428(lit.)
• Vapor Pressure: .0029 hPa at 20 °C; 1 mmHg ( 78 °C)
• Vapor Density: 5 (air = 1); 5 (vs air)
• Hydrophobicity(logP): 3.05 [HANSCH,C ET AL. (1995)]
• pKa: 4.89
• Transition Temperature: solidification point ≥15 °C
• Organoleptic: cheese; oily

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: RH0175000
• 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
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• LD50: 10.08 g/kg (orally in rats)
• 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; FDA 21 CFR (172.210); FDA 21 CFR (172.860); FDA 21 CFR (184.1025)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~97-98%; ~99.5-100%; ≥96.0%; ≥98%; ≥98.0% (GC); ≥99%; ≥99% (alkalimetric); ≥99.5%; ≥99.5% (GC); 98+%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; PRACTICAL; puriss.; purum
• Ignition Residue: ≤0.05% (as SO4)
• Shelf Life: (limited shelf life, expiry date on the label)
• Iodine Value: ≤0.5
• Linear Formula: CH3(CH2)6COOH

DETAILS

MP Biomedicals - 02101245

Practical Grade
Purity: ~97-98%
1 ml = approx. 0.97 g

MP Biomedicals - 02100391

Highly purified
Purity: ~99.5-100%
1 ml = approx. 0.97 g

DrugBank - DB04519

• Drug Groups: experimental
• Description: Caprylic acid is the common name for the eight-carbon straight chain fatty acid known by the systematic name octanoic acid. It is found naturally in coconuts and breast milk. It is an oily liquid with a slightly unpleasant rancid-like smell that is minimally soluble in water.
• Toxicity: Oral rat LD₅₀: 10080 mg/kg. Intravenous mouse LD₅₀: 600 mg/kg. Skin rabbit LD₅₀: over 5000 mg/kg.
• External Links: Wikipedia

Sigma Aldrich - C2875

包装
1 L in glass bottle
10, 100, 500 mL in glass bottle

Sigma Aldrich - O3907

Packaging
1, 2 L in poly bottle
500 mL in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. O3907.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 153753

Packaging
2.5 mL in glass bottle

Sigma Aldrich - W279927

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10, 25 kg in poly drum

Sigma Aldrich - W279900

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

Sigma Aldrich - 27633

Biochem/physiol Actions
Caprylic acid stimulates ketogenesis in isolated perfused rat liver 1.

Sigma Aldrich - 05-1420

Suitability
amino acid analysis