heptanoic acid

• ChemBase ID: 2647
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCCCCC(=O)O
• Canonical SMILES: CCCCCCC(=O)O
• InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
• InChIKey: MNWFXJYAOYHMED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptanoic acid
• IUPAC Traditional name: heptanoic acid
• Synonyms: Heptanoic Acid; n-Heptanoic Acid; Enanthic Acid; Enanthylic Acid; n-Heptoic Acid; n-Heptylic Acid; 1-Hexanecarboxylic Acid; Oenanthic Acid; Heptanoic acid; n-Heptylic acid; n-Heptoic acid; 正庚酸; 葡萄花酸; 庚酸

Database IDs

• CAS Number: 111-14-8
• EC Number: 203-838-7
• MDL Number: MFCD00004426
• Beilstein Number: 1744723
• Merck Index: 144660
• PubChem SID: 46505604; 24901657; 160966096; 24901658; 24886802; 24848800
• PubChem CID: 8094
• CHEBI ID: 45571
• CHEMBL: 320358
• Chemspider ID: 7803
• DrugBank ID: DB02938
• FEMA ID: 3348
• KEGG ID: C17714
• Unique Ingredient Identifier: THE3YNP39D
• Wikipedia Title: Heptanoic_acid
• Council of Europe Number: 28
• Flavis Number: 8.028

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.147893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7439224
• LogD (pH = 7.4): 0.023280375
• Log P: 2.2554648
• Molar Refractivity: 35.6746 cm^3
• Polarizability: 14.140562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.41
• LOG S: -1.64
• Solubility (Water): 2.98e+00 g/l

PROPERTIES

Physical Property

• Solubility: 0.2419 g/100 mL (15 °C) in water
• Apperance: Oily liquid
• Melting Point: -10.5 °C(lit.); -7.5°C; -8 °C; -8°C; -8°C
• Boiling Point: 220 - 227 °C; 220°C; 222-223°C; 223 °C(lit.); 223°C
• Flash Point: 113 °C; 114°C(237°F); 118 °C (closed cup); 235.4 °F
• Auto Ignition Point: 380 °C
• Density: .92 g/cm^3 at 20 °C; 0.917; 0.918 g/mL at 25 °C(lit.); 0.9181 g/cm^3 (20 °C); 0.92 g/ml
• Refractive Index: 1.4230; n20/D 1.4221(lit.); n20/D 1.423
• Vapor Pressure: <0.1 mmHg ( 20 °C); 1 hPa at 20 °C
• Vapor Density: 4.5 (air = 1); 4.5 (vs air)
• Organoleptic: cheese; sour

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MJ1575000
• European Hazard Symbols: Corrosive (C)
• UN Number: 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: 26-28-36/37/39-45; S:26-28-45-36/37/39
• EU Classification: C3
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• Explode Limits: 10.1 %
• GHS Hazard statements: H314
• 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

Pharmacology Properties

• Allergens: no known allergens; no known allergens, no known allergens

Product Information

• Purity: ~99%; ≥97%; ≥98%; ≥98.0% (GC); ≥99.0% (GC); 96%; 97%; 98+%; 99%
• Grade: Kosher; natural; NI
• Linear Formula: CH3(CH2)5COOH

DETAILS

MP Biomedicals - 05210732

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151240

Purity: ~99%
1 ml = approx. 0.92 g

DrugBank - DB02938

Drug information: experimental

Sigma Aldrich - 146870

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - 75190

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - W334812

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Sigma Aldrich - W334804

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