Basic information
- CAS
6321-45-5- Standard SMILES
C=CCOC(=O)CCCC- InChIKey
PWYXVVREDGESBB-UHFFFAOYSA-N- Molecular formula
- C8H14O2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.09937969
Overview
Allyl valerate is a fatty acid ester.
Names & identifiers
- Preferred name
- Allyl valerate
- IUPAC
- prop-2-enyl pentanoate
- English name
- ALLYL N-VALERATE
- Molecular formula
- C8H14O2
- Molecular weight
- 142.2
Names & synonyms
Allyl valerateAllyl pentanoateprop-2-enyl pentanoateprop-2-en-1-yl pentanoatePentanoic acid, 2-propenyl esterValeric acid allyl esterYZV641464HEINECS 228-675-9NSC-32631ALLYL VALERATE [FHFI]FEMA NO. 4074DTXSID70212577
Show more names
Valeric acid 2-propenyl esterPentanoic acid, 2-propen-1-yl ester
NSC 32631PENTANOIC ACID 2-PROPENYL ESTERRefChem:554892DTXCID00135068228-675-96321-45-5allyl n-valerateallylvalerat
Database identifiers
- CAS
6321-45-5- PubChem CID
- 80606
- DTXSID
DTXSID70212577- ChEBI
CHEBI:180290- UNII
- YZV641464H
- EC Number
- 228-675-9
- Nikkaji
- J118.083E
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 108
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Boiling Point164.00 to 165.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Boiling point
- 40 · 40-45 °C(Press: 2 Torr)
- Density
- 0.9105 g/cm3 · 0.9105 g/cm3
- FEMA
- 4074 · 4074 | ALLYL VALERATE
- FLAVIS Number
- 9.866 · 09.866 | Allyl valerate
- Odor
- 100 % · at 100.00 %. pineapple
- Odor Type
- fruity
- LogP
- 2.59 · 2.59
- CAS DataBase Reference
- 6321 · 6321-45-5
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
P262, P264, P270, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: Pentanoic acid, 2-propenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Other Safety InformationIMAP assessments - Aliphatic allyl esters: Human health tier II assessment
Hazard Classes and CategoriesAcute toxicity (ingestion) - category 3
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Suppliers6 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
BOC Sciences[email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: Allyl valerate is a fatty acid ester.
Related reactions
1 records
Compound notes
Loading…