Basic information
- CAS
1552-67-6- Standard SMILES
CCC/C=C/C(=O)OCC- InChIKey
SJRXWMQZUAOMRJ-VOTSOKGWSA-N- Molecular formula
- C8H14O2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.09937969
Names & identifiers
- Preferred name
- Ethyl trans-2-hexenoate
- IUPAC
- ethyl (E)-hex-2-enoate
- English name
- Ethyl (E)-hex-2-enoate
- Molecular formula
- C8H14O2
- Molecular weight
- 142.2
Names & synonyms
27829-72-7Ethyl trans-2-hexenoateEthyl 2-hexenoateethyl (E)-hex-2-enoate2-Hexenoic acid, ethyl ester, (2E)-Ethyl (E)-2-hexenoate2-Hexenoic acid, ethyl esterEthyl 2E-hexenoateEthyl E-hex-2-enoate(2E)-2-Hexenoic Acid Ethyl Ester1552-67-6ethyl (2E)-hex-2-enoate
Show more names
FEMA 3675ETHYL T2 HEXENOATERARECHEM AL BI 0150Ethyl trans-2-hexen(E)-ETHYL 2-HEXENOATEEthyl (2E)-2-hexenoate
FEMA No. 3675MFCD000365412-Hexenoic acid, ethyl ester, (E)-OL4EUZ6C13Ethyl ester of 2-hexenoic acidtrans-2-Hexenoic Acid Ethyl EsterEthyl (E)hex-2-enoateUNII-OL4EUZ6C13
Database identifiers
- CAS
1552-67-6、27829-72-7- PubChem CID
- 5364778
- DTXSID
DTXSID30885403- ChEBI
CHEBI:87514- UNII
- OL4EUZ6C13
- EC Number
- 248-681-5
- Nikkaji
- J110.615E、J250.597E
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 116
Experimental & physicochemical properties
Density
0.895-0.905 (20º)
0.895-0.905
Solubility
Practically insoluble to insoluble in water
Soluble (in ethanol)
Slightly soluble in water; soluble in fats
Soluble (in ethanol)
Boiling Point
167.00 to 174.00 °C. @ 760.00 mm Hg
167-174º
110-111 °C (10 mm Hg)
Refractive Index
1.430-1.440
1.429-1.434
Physical Description
Clear colourless liquid; fruity aroma
Colourless liquid; Fruity, green, pulpy, pineapple, apple aroma
Kovats Retention Index
1020；1018；1023；1020；1024；1025；1026；1019；1024
1036；1038；1036；1049；1030；1043；1030；1046；1049；1052；1040
1343；1329；1336；1305；1328；1357；1360；1360；1336；1354.6；1334；1338；1329；1335；1336；1367；1345；1328
Physicochemical properties
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
This chemical does not meet GHS hazard criteria for 79.4% (139 of 175) of all reports.
Warning
H226 (20.6%): 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 175 reports by companies from 4 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 139 of 175 reports by companies.；There are 3 notifications provided by 36 of 175 reports by companies with hazard statement code(s).；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: 2-Hexenoic acid, ethyl ester
Chemical: 2-Hexenoic acid, ethyl ester, (E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Hexenoic acid, ethyl ester, (2E)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (20.6%)
Regulatory information
Regulatory Information
Chemical: 2-Hexenoic acid, ethyl ester
Chemical: 2-Hexenoic acid, ethyl ester, (E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular；Membrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Hexenoic acid, ethyl ester, (2E)-: ACTIVE
Applications
OccurrenceReported found in apple brandy, cognac, grape brandy, concord grapes, wild grapes, passion fruit, quince, strawberry, guava, pineapple, pawpaw and wood apple.
Uses(2E)-2-Hexenoic Acid Ethyl Ester is an odor active compound found in fruits such as papaya fruit cv. Red Maradol and guava (Psidium guajava L. cv. Red Suprema).
Upstream & downstream products
Downstream products
Suppliers100 total
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]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
Related reactions
6 records
Compound notes
Loading…