2-Hexenoic acid
Basic information
- CAS
1191-04-4- Standard SMILES
CCCC=CC(=O)O- InChIKey
NIONDZDPPYHYKY-UHFFFAOYSA-N- Molecular formula
- C6H10O2
- Average molar mass
- 114.14 g/mol
- Monoisotopic mass
- 114.06807956
Overview
2-hexenoic acid has been reported in Prunus avium, Euphorbia tithymaloides, and other organisms with data available.
Names & identifiers
- Preferred name
- 2-Hexenoic acid
- IUPAC
- hex-2-enoic acid
- English name
- trans-2-Hexenoic acid
- Molecular formula
- C6H10O2
- Molecular weight
- 114.14
Names & synonyms
2-HEXENOIC ACIDDTXSID5061588CHEBI:61206BXY1L20879RefChem:1063292DTXCID8033485214-727-81191-04-42-hexenic acidSCHEMBL23615SCHEMBL891964SCHEMBL1005288
Show more names
FEMA 3169T2 HEXENOIC ACIDhex-2-enoic acidFEMA NUMBER 3169TIMTEC-BB SBB009088ISOHYDROSORBIC ACIDβ-propylacrylic acidButylideneacetic acidBETA-PROPYLACRYLIC ACID
SCHEMBL1792693SCHEMBL3175152SCHEMBL3670796SCHEMBL6199778SCHEMBL8879663SCHEMBL8879668NIONDZDPPYHYKY-UHFFFAOYSA-NAKOS025243617
Database identifiers
- CAS
1191-04-4- PubChem CID
- 14486
- DTXSID
DTXSID5061588- EC Number
- 214-727-8
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 94.7
Experimental & physicochemical properties
LogP1.69
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- 33 · 33-35 °C(lit.)
- Boiling point
- 217 °C · 217 °C(lit.)
- Density
- 0.965 g/mL · 0.965 g/mL at 25 °C(lit.)
- vapor density
- 1 · >1 (vs air)
- refractive index
- 20 · n20/D 1.438(lit.)
- FLAVIS Number
- 8.119 · 08.119 | 2-Hexenoic acid
- Flash point
- 230 °F · >230 °F
- pka
- 4.8 · 4.80±0.10(Predicted)
- LogP
- 1.677 · 1.677 (est)
- CAS DataBase Reference
- 1191 · 1191-04-4(CAS DataBase Reference)
- FDA UNII
- 1 L20879 · BXY1L20879
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
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 103 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2829 8/PG 3
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Hexenoic acid: INACTIVE
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: (2E)-hexenoic acid is the (E)-stereoisomer of hexenoic acid. It has a role as a metabolite. It is a conjugate acid of a (2E)-hexenoate.
Related reactions
18 records
Compound notes
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