3-Hexenal
Basic information
- CAS
4440-65-7- Standard SMILES
CC/C=C/CC=O- InChIKey
GXANMBISFKBPEX-ONEGZZNKSA-N- Molecular formula
- C6H10O
- Average molar mass
- 98.14 g/mol
- Monoisotopic mass
- 98.07316494
Overview
3-hexenal is a hexenal carrying an unsaturation at position 3.
Names & identifiers
- Preferred name
- 3-Hexenal
- IUPAC
- (E)-hex-3-enal
- English name
- (E)-hex-3-enal
- Molecular formula
- C6H10O
- Molecular weight
- 98.14
Names & synonyms
3-Hexenal4440-65-7DTXSID2063470CHEBI:200303300F8DZ5ARefChem:911342DTXCID1040324FEMA NO. 3923224-659-0(E)-Hex-3-enaltrans-3-Hexenal69112-21-6
Show more names
3-trans-HexenalBrn 1720172(3E)-hexenalEinecs 273-874-6
3-Hexenal, (E)-hex-3-enal(3E)-hex-3-enal3-Hexenal, trans-(E)-3-Hexenal3-Hexenal, (3E)-3-Hexenal (trans/cis mix)BS0QS8NC0S
Database identifiers
- CAS
4440-65-7、69112-21-6- PubChem CID
- 643139
- DTXSID
DTXSID701317552- ChEBI
CHEBI:20030- UNII
- BS0QS8NC0S
- EC Number
- 224-659-0、273-874-6
- Nikkaji
- J188.076D、J332.804J
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 64.6
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (3-Hexenal) -> IFRA transparency List
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.970-0.980
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in fat
soluble (in ethanol)
Boiling Point19-20 °C (20 mm Hg)
Refractive Index1.425-1.435
Physical DescriptionColourless liquid; fruity, apple-like aroma
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 138 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
This chemical does not meet GHS hazard criteria for 100% (136 of 136) of all reports.
Not Classified
Hazard information
Regulatory Information
Chemical: 3-Hexenal
Chemical: 3-Hexenal, (E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Hexenal: Does not have an individual approval but may be used under an appropriate group standard
3-Hexenal, (3E)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
IMAP assessments - 3-Hexenal: Environment tier I assessment
IMAP assessments - 3-Hexenal, (E)-: Environment tier I assessment
Hazard Classes and Categories
Flam. Liq. 3 (100%)
Not Classified
Chemistry & industry
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Hexenal: ACTIVE
Additional notes
DefinitionChEBI: 3-hexenal is a hexenal carrying an unsaturation at position 3.
Suppliers
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Related reactions
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Compound notes
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