CAS 1191-04-4 2-Hexenoic acid, (2E)- (HCID 5282707)

Overview

(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.

Names & identifiers

Preferred name: 2-Hexenoic acid, (2E)-
IUPAC: (E)-hex-2-enoic acid
English name: trans-2-Hexenoic acid
Molecular formula: C6H10O2
Molecular weight: 114.14

Names & synonyms

2-Hexenoic acid, (2E)-(E)-2-Hexenoic acid3-Propylacrylic acid2-Hexenoic acid, (E)-FEMA No. 31692-Hexenoic acid, trans-Propylacrylic acid, beta-UNII-VQ24908VRUVQ24908VRUEINECS 236-528-5AI3-36119HEXENOIC ACID, TRANS 2-

Show more names

2-HEXENOIC ACIDFEMA 3169FEMA NUMBER 31692E-6COOH(E)-2-hexenoateT2 HEXENOIC ACID(2E)-hexenoicaci(e)-2-hexenoicaci(2E)-Hexenoic acid

DTXSID60884601RefChem:25905DTXCID90210873236-528-5trans-2-Hexenoic acid13419-69-7(E)-hex-2-enoic acidtrans-Hex-2-enoic acid

Database identifiers

CAS: 1191-04-4、1289-40-3、13419-69-7
PubChem CID: 5282707
DTXSID: DTXSID60884601
ChEMBL: CHEMBL2252747
ChEBI: CHEBI:87721
UNII: VQ24908VRU
EC Number: 236-528-5
Nikkaji: J21.741G、J98.002A

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 94.7

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]

SpringerMaterials PropertiesDensity

FragrancesFragrance Ingredient (trans-2-Hexenoic acid) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Solubilityslightly

Boiling Point217.00 °C. @ 760.00 mm Hg

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.)
FEMA: 3169 · 3169 | TRANS-2-HEXENOIC ACID
FLAVIS Number: 8.054 · 08.054 | Hex-2(trans)-enoic acid
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Water Solubility: Insoluble in water
solubility: Chloroform (Slightly), Methanol (Slightly)
form: powder to lump to clear liquid
pka: 1 · pK1:4.74 (25°C)
color: White or Colorless to Light yellow
Specific Gravity: 0.965 · 0.965
Odor: 1 % · at 1.00 % in propylene glycol. powerful fruity sweet warm herbal
Odor Type: fruity
biological source: synthetic
JECFA Number: 1361 · 1361
BRN: 1720443 · 1720443
InChI: 1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
InChIKey: NIONDZDPPYHYKY-SNAWJCMRSA-N
SMILES: CCC\C=C\C(O)=O
LogP: 1.87 · 1.87
CAS DataBase Reference: 13419 · 13419-69-7(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): -2 · TRANS-2-HEXENOIC ACID
FDA UNII: 24908 VRU · VQ24908VRU
NIST Chemistry Reference: 2 · 2-Hexenoic acid, (E)-(13419-69-7)
EPA Substance Registry System: 2 · 2-Hexenoic acid, (2E)- (13419-69-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45-25
RIDADR: 2829 · UN 2829 8/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29161900 · 29161900
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
Limited Quantities: 1 Kg · 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1509 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: 2-Hexenoic acid, (E)-

2-Hexenoic acid, (2E)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1C (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
ridadr: UN 2829 8/PG 3
hs_code: 29161900
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45-25
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Metabolite PathwaysFatty Acid Biosynthesis

Uses & manufacturing

Use Classification · 2 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Hexenoic acid, (2E)-: ACTIVE

Applications · 3 items

Descriptiontrans-2-Hexenoic acid has a pleasant fatty characteristic and is long-lasting. This substance may be synthesized by condensation of butyraldehyde with malonic acid.

OccurrenceReported found in Japanese peppermint oil, apple, banana, bilberry, guava, pork fat, white wine, tea, starfruit, loquat and loganberry.

Uses(2E)-2-Hexenoic Acid is used in the synthesis of antitumor dehydroepiandrosteronederivatives. Also used in the synthesis of phosphatase 1B inhibitors.