butyl propanoate

• ChemBase ID: 107163
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCCOC(=O)CC
• Canonical SMILES: CCCCOC(=O)CC
• InChI: InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3
• InChIKey: BTMVHUNTONAYDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl propanoate
• IUPAC Traditional name: N-butyl propionate
• Synonyms: Butyl propionate; n-BUTYL PROPIONATE; Propionic acid n-butyl ester; n-Butyl propionate; Butyl propionate; 丙酸丁酯; 正丁基丙酸酯

Database IDs

• CAS Number: 590-01-2
• EC Number: 209-669-5
• MDL Number: MFCD00009448
• Merck Index: 141587
• PubChem SID: 24900922; 24858587; 162093418
• PubChem CID: 11529
• FEMA ID: 2211
• Council of Europe Number: 405
• Flavis Number: 9.124

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9469832
• LogD (pH = 7.4): 1.9469832
• Log P: 1.9469832
• Molar Refractivity: 35.9133 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

• Boiling Point: 144-146°C; 145 °C/756 mmHg(lit.)
• Flash Point: 100.4 °F; 38 °C; 38°C(101°F)
• Auto Ignition Point: 799 °F
• Density: 0.87; 0.875 g/mL at 25 °C(lit.)
• Refractive Index: 1.4020; n20/D 1.401(lit.)
• Vapor Density: 4.5 (vs air)
• Organoleptic: banana; ethereal

Safety Information

• RTECS: UE8245000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1914; UN3272
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; R:10-36/37
• Safety Statements: 60; S:9-16-26-29
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H303
• 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 1914 3/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: 95+%; 99%
• Grade: Kosher; NI
• Linear Formula: C2H5CO2(CH2)3CH3

DETAILS

MP Biomedicals - 05202786

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W221104

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

Sigma Aldrich - 307378

Packaging
250 mL in glass bottle