ethyl pentanoate

• ChemBase ID: 107171
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCCC(=O)OCC
• Canonical SMILES: CCCCC(=O)OCC
• InChI: InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
• InChIKey: ICMAFTSLXCXHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl pentanoate
• IUPAC Traditional name: ethyl valerate
• Synonyms: Ethyl pentanoate; Ethyl valerate; ETHYL n-VALERATE; Ethyl valerate; Ethyl pentanoate; Valeric acid ethyl ester; 缬草酸乙酯; 戊酸乙酯

Database IDs

• CAS Number: 539-82-2
• EC Number: 208-726-1
• MDL Number: MFCD00009479
• Beilstein Number: 1744680
• Merck Index: 149904
• PubChem SID: 24901109; 24857493; 24858630; 162094280
• PubChem CID: 10882
• CHEMBL: 47483
• Chemspider ID: 10420
• FEMA ID: 2462
• Wikipedia Title: Ethyl_pentanoate
• Council of Europe Number: 465
• Flavis Number: 9.147

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8690295
• LogD (pH = 7.4): 1.8690295
• Log P: 1.8690295
• Molar Refractivity: 35.9903 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -91°C; -92 to -90°C
• Boiling Point: 142-145°C; 144-145 °C(lit.); 145–146 °C
• Flash Point: 34 °C; 38°C(100°F); 93.2 °F
• Density: 0.874; 0.875 g/ml; 0.875 g/mL at 25 °C(lit.); 0.877 g/cm^3 at 20 °C
• Refractive Index: 1.400; n20/D 1.401; n20/D 1.401(lit.)
• Organoleptic: apple

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; R:10-36/37/38
• Safety Statements: 16; 43-60; S:16-20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• NFPA704:
  

  3

  1
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99.7% (GC); 95+%; 98%; 99%
• Grade: analytical standard; FG; Halal; Kosher; NI
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)3COOC2H5

DETAILS

MP Biomedicals - 05202835

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 290866

Packaging
500 mL in glass bottle

Sigma Aldrich - W246204

Packaging
1 kg in glass bottle
9 kg in steel drum
1 sample in glass bottle
20 kg in comp drum