Basic information
- CAS
105-66-8- Standard SMILES
CCCOC(=O)CCC- InChIKey
HUAZGNHGCJGYNP-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Names & identifiers
- Preferred name
- Propyl butyrate
- IUPAC
- propyl butanoate
- English name
- Propyl n-butyrate
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18486
Names & synonyms
Propyl butyratePropyl butanoateButanoic acid, propyl esterPropyl n-butyraten-Propyl-n-butanoate1-Propyl butyrateButyric acid, propyl estern-Propyl n-butyraten-Propyl butyraten-Propanol butyraten-Butyric acid n-propyl esterFEMA No. 2934
Show more names
Propyl butyrate (natural)Propylester kyseliny maselnePropyl ester of butanoic acidn-propyl butanoateEINECS 203-320-0Propylester kyseliny maselne [Czech]UNII-CW590750SQBRN 1745552
Database identifiers
- CAS
105-66-8- PubChem CID
- 7770
- DTXSID
DTXSID6059318- ChEBI
CHEBI:89719- UNII
- CW590750SQ
- EC Number
- 203-320-0
- Nikkaji
- J3.236K
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 79
Experimental & physicochemical properties
Density0.866 - 0.875
Solubility
1.62 mg/mL at 17 °C
miscible with alcohol, ether; slightly soluble in water
(in ethanol)
Boiling Point
142.00 to 143.00 °C. @ 760.00 mm Hg
140-145 °C
Melting Point-95.2 °C
Vapor Pressure5.95 [mmHg]
Refractive Index1.395-1.405
Physical Description
Clear colorless liquid; [Aldrich MSDS]
Liquid
colourless liquid with a pineapple, apricot odour
Kovats Retention Index
865；880；881.5；879；885；885；886；885；885；880；892；885；888；896；880；880；885；875；875；878
896；916；895；897；896；898；895；903；900；896；900；899；898；899；873；881；900；891；896；896
1123；1133；1126；1153；1156；1116；1117；1098；1110；1120；1135；1110；1110；1137；1123；1133；1127；1107；1120.1；1136
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1502 reports by companies from 7 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: Butanoic acid, propyl ester
Butanoic acid, propyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, propyl ester: Human health tier I assessment；IMAP assessments - Butanoic acid, propyl ester: Environment tier I assessment
Hazards Summary
Safe when used as a flavoring agent in food; [JECFA] An irritant that causes narcosis at high concentrations; [Hawley] Causes somnolence, diarrhea, and coma in oral lethal-dose studies of rats (15,000 mg/kg); [RTECS] Flammable; An irritant; [Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Regulatory information
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular；Membrane
Uses & manufacturing
UsesUsed as flavoring agent or adjuvant; [ExPub: FDA] Used in solvents for cellulose ethers; [Hawley]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, propyl ester: ACTIVE
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
武汉零加一化工有限公司15972036926 15972036926 · [email protected]
武汉吉业升化工有限公司
Related reactions
3 records
Compound notes
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