hexanoic acid

• ChemBase ID: 90426
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: O=C(CCCCC)O
• Canonical SMILES: CCCCCC(=O)O
• InChI: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
• InChIKey: FUZZWVXGSFPDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexanoic acid
• IUPAC Traditional name: hexanoic acid
• Synonyms: Caproic acid; Hexanoic acid; Hexanoic acid; CAPROIC ACID; n-CAPROIC ACID; Acid C6; Hexanoic acid; n-Caproic acid; C6:0 (Lipid numbers); 羊油酸; 己酸; 正己酸

Database IDs

• CAS Number: 142-62-1
• EC Number: 205-550-7
• MDL Number: MFCD00004421
• Beilstein Number: 773837
• Merck Index: 141759
• PubChem SID: 24852882; 24849370; 24895438; 162077235; 24901148; 24901147
• PubChem CID: 8892
• CHEBI ID: 30776
• CHEMBL: 14184
• Chemspider ID: 8552
• FEMA ID: 2559
• KEGG ID: C01585
• Unique Ingredient Identifier: 1F8SN134MX
• Wikipedia Title: Hexanoic_acid
• Council of Europe Number: 9; 9c
• Flavis Number: 8.009

CALCULATED PROPERTIES

• Acid pKa: 5.090214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2586634
• LogD (pH = 7.4): -0.47558397
• Log P: 1.8108962
• Molar Refractivity: 31.0736 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1.082 g/100 g in water
• Apperance: Oily liquid
• Melting Point: -3°C; -3.4°C; -4 °C(lit.); -4°C; -5 °C (24.8 °F); -5°C
• Boiling Point: 202-203 °C(lit.); 202-203°C; 202-203°C; 203-205 °C; 205 °C (401 °F); 205°C
• Flash Point: 101.6°C; 102 °C; 103°C (217.4°F); 104°C(219°F); 215.6 °F
• Auto Ignition Point: 380 °C (716 °F)
• Density: 0.927 (water = 1); 0.927 g/ml; 0.927 g/mL at 25 °C(lit.); 0.929; 0.93 g/cm^3
• Refractive Index: 1.4165; n20/D 1.416; n20/D 1.4161(lit.)
• Vapor Pressure: 0.18 mmHg ( 20 °C); 0.2 mm (0.027 kPa) at 20 °C
• Vapor Density: 4 (vs air); 4.01 (air = 1)
• pKa: 4.88
• Organoleptic: cheese; fatty; sour

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: MO5250000
• European Hazard Symbols: Corrosive (C); Toxic (T); Highly toxic (T+); X; Harmful (Xn)
• UN Number: 2829; UN2829
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3; III
• Australian Hazchem: 3Z
• Risk Statements: 20/21/22-34; 21-34; 22-23/24-34; R:27-34; R:34-27/28
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-60; S:26-27/28-36/37/39-46-64; S:26-28-29-36/37/39-45
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311 + H331-H314; H302-H311-H314-H331; H311-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-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 2829 8/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.315); FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~98%; ≥98%; ≥98.0% (GC); ≥99.0% (GC); ≥99.5%; 98+%; 99%; 99.5%; 99-100%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)4COOH

DETAILS

MP Biomedicals - 02150553

Purity: ~98%
1 ml = approx. 0.93 g

MP Biomedicals - 02101242

Purity: 99-100%
1 ml = approx. 0.93 g

MP Biomedicals - 05221703

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05225135

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W255904

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
1 kg in aluminum bottle
5 kg in comp drum
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - 21530

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.

Sigma Aldrich - H12137

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
1 L in glass bottle
500 mL in glass bottle

Sigma Aldrich - 153745

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
2.5, 100, 500 g in glass bottle

Sigma Aldrich - 21529

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.

Sigma Aldrich - W255912

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum