decanoic acid

• ChemBase ID: 3260
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: C(=O)(CCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCC(=O)O
• InChI: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
• InChIKey: GHVNFZFCNZKVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decanoic acid
• IUPAC Traditional name: decanoic acid; capric acid
• Synonyms: Decanoic Acid; Capric Acid; Decanoic Acid; Capric acid; n-CAPRIC ACID; n-Capric acid; n-Decanoic acid; n-Decylic acid; C10:0 (Lipid numbers); 1-Decanoic Acid; Decoic Acid; Emery 659; Lunac 10-95; Lunac 10-98; Lunac 10-98E; NAA 102; Prifac 2906; Prifac 296; n-Capric Acid; Caprinic Acid; Caprynic Acid; n-Decanoic Acid; n-Decoic Acid; Decylic Acid; n-Decylic Acid; Hexacid 1095; Neo-Fat 10; -Nonanecarboxylic Acid.; DECANOIC ACID, CERTIFIED GRADE; 1-Nonanecarboxylic acid; C10:0; NSC 5025; Acid C10; Decanoic acid; 癸酸; 羊蜡酸; 癸酸

Database IDs

• CAS Number: 334-48-5
• EC Number: 206-376-4
• MDL Number: MFCD00004441
• Beilstein Number: 1754556
• Merck Index: 141758
• PubChem SID: 24901020; 160966702; 46509055; 24901019; 24852822; 24892442
• PubChem CID: 2969
• CHEBI ID: 30813
• CHEMBL: 107498
• Chemspider ID: 2863
• DrugBank ID: DB03838
• FEMA ID: 2364
• KEGG ID: C01571
• Unique Ingredient Identifier: 4G9EDB6V73
• Wikipedia Title: Decanoic_acid
• Council of Europe Number: 11
• Flavis Number: 8.011

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9333653
• LogD (pH = 7.4): 1.1742302
• Log P: 3.5891707
• Molar Refractivity: 49.4776 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.93
• LOG S: -3.26
• Solubility (Water): 9.46e-02 g/l

PROPERTIES

Physical Property

• Solubility: immiscible in water
• Apperance: White crystals with strong smell
• Melting Point: 27-32 °C(lit.); 29-33°C; 31.4 °C (124.5 °F); 31.4°C; 31.6°C; 32-35°C
• Boiling Point: 123-124 °C/0.1 mmHg; 268-270 °C(lit.); 268-270°C; 268-270°C; 269°C; 270 °C (518 °F); 270°C
• Flash Point: 110 °C; 147°C(296°F); 230 °F
• Density: 0.888 at 20 °C (water = 1); 0.888 g/ml; 0.893; 0.893 g/cm^3; 0.893 g/mL at 25 °C(lit.)
• Vapor Pressure: 15 mmHg ( 160 °C); Low, 1 mm Hg (0.133 kPa) at 128 °C
• Organoleptic: fatty; citrus

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: HD9100000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; R:36/37/38; R36 R38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39; S24 S25 S26 S36 S37 S39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Medium toxicity; May cause respiratory irritation; May be toxic on ingestion; May be toxic on skin contact
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.210); FDA 21 CFR (172.860); FDA 21 CFR (173.340); FDA 21 CFR (178.1010)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥98%; ≥98.0%; ≥98.0% (GC); ≥99.5% (GC); 96%; 99%; 99.5%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)8COOH

DETAILS

MP Biomedicals - 02101240

Purity: 99+%
Crystalline

DrugBank - DB03838

Drug information: experimental

DrugBank - DB03600

Drug information: experimental

Toronto Research Chemicals - D212525

Decanoic acid is used in manufacturing of esters for artificial fruit flavors and perfumes.

Sigma Aldrich - W236403

Other Notes
GMO free
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10, 25 kg in poly drum

Sigma Aldrich - D1653

Packaging
1 kg in glass bottle

Sigma Aldrich - C1875

Packaging
100, 500 g in glass bottle

Sigma Aldrich - W236411

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

Sigma Aldrich - 21410

Biochem/physiol Actions
Decanoic acid, a medium chain fatty acid (10-carbon fatty acid), is a ligand for peroxisome proliferator activated receptor (PPAR) γ. 1. Decanoic acid binds and acttivates PPARγ without leading to adipogenesis 1.

REFERENCES

• Oro, L., et al.: Acta Pharmacol. Toxicol., 18, 141 (1961)