propyl butanoate

• ChemBase ID: 150123
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCC(=O)OCCC
• Canonical SMILES: CCCOC(=O)CCC
• InChI: InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
• InChIKey: HUAZGNHGCJGYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl butanoate
• IUPAC Traditional name: N-propylbutyrate
• Synonyms: n-Propyl-n-butanoate; Propyl butyrate; 正丁酸正丙酯; 丁酸丙酯

Database IDs

• CAS Number: 105-66-8
• EC Number: 203-320-0
• MDL Number: MFCD00009396
• Beilstein Number: 1745552
• PubChem SID: 24851605; 162244285; 24857543; 24901406; 24901405
• PubChem CID: 7770
• FEMA ID: 2934
• Council of Europe Number: 266c; 266
• Flavis Number: 9.04

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: 142-143 °C(lit.)
• Flash Point: 37 °C; 98.6 °F
• Density: 0.873 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4(lit.); n20/D 1.400
• Organoleptic: apple; creamy; honey; waxy; wine-like; ethereal

Safety Information

• RTECS: ET6200000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; ≥98%; ≥99.0% (GC); 99%
• Grade: Halal; Kosher; natural; NI; purum
• Linear Formula: CH3CH2CH2COOCH2CH2CH3

DETAILS

Sigma Aldrich - W293415

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle
4 kg in steel drum

Sigma Aldrich - W293407

Biochem/physiol Actions
Taste at 20 ppm
General description
Natural Occurrence: Apple, banana, kiwi, melon, papaya, passion fruit, rum and strawberry.
Packaging
1 sample in glass bottle
9 kg in comp drum
1, 2.5 kg in glass bottle
4 kg in steel drum

Sigma Aldrich - 291838

Packaging
100 mL in glass bottle