Methyl 2-hexenoate, (2E)-

HCID 5364409
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Basic information

CAS
13894-63-8
Standard SMILES
CCC/C=C/C(=O)OC
InChIKey
GFUGBRNILVVWIE-AATRIKPKSA-N
Molecular formula
C7H12O2
Average molar mass
128.17 g/mol
Monoisotopic mass
128.08372962

Overview

Methyl 2E-hexenoate is a fatty acid ester.

Names & identifiers

Preferred name
Methyl 2-hexenoate, (2E)-
IUPAC
methyl (E)-hex-2-enoate
English name
Methyl trans-2-hexenoate, 98
Molecular formula
C7H12O2
Molecular weight
128.17

Names & synonyms

13894-63-8Methyl (E)-hex-2-enoateMethyl Trans-2-Hexenoate2-Hexenoic acid, methyl ester, (2E)-Methyl (E)-2-hexenoate(2E)-2-Hexenoic Acid Methyl Ester2-Hexenoic acid, methyl ester, (E)-Methyl 2-hexenoate, (2E)-X2DDU82182EINECS 237-663-2DTXSID80884724METHYL 2-HEXENOATE, (E)-
Show more names
2-Hexenoic acid methyl estermethyl(E)-hex-2-enoate(E)-Methyl hex-2-enoateMethyl trans-2-hexenoate, 98methylester,(e)-2-hexenoicacimethylester,(E)-2-Hexenoicacid(E)-Hex-2-enoicacidmethylester2-Hexenoicacid,methylester,(E)-
METHYL 2-HEXENOATE, TRANS-FEMA NO. 2709, E-RefChem:814432DTXCID00210940methyl (2E)-hex-2-enoateMethyl 2E-hexenoateMethyl (2E)-2-hexenoateMFCD00048798

Database identifiers

CAS
13894-63-8、2396-77-2
PubChem CID
5364409
DTXSID
DTXSID80884724
ChEBI
CHEBI:168799
UNII
X2DDU82182
EC Number
237-663-2
Nikkaji
J126.491E、J24.712J

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
9

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesChemical shift
Solubilityvery slightly
Boiling Point168.00 to 170.00 °C. @ 760.00 mm Hg

Physicochemical properties

Boiling point
57 · 57-58°C 13mm
Density
0 · 0,915 g/cm3
refractive index
1.433 · 1.4330
Flash point
45 °C · 45°C
storage temp.
2 · 2-8°C
Odor
100 % · at 100.00 %. fruity green banana honey

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): 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 1407 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: 2-Hexenoic acid, methyl ester, (E)-
Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

tsca
TSCA listed
ridadr
3272
risk_code
10-36/37/38
Signal word
Danger
Symbol(GHS)
GHS02
safety_code
26-36

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

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

Applications

Uses(2E)-2-Hexenoic Acid Methyl 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

Suppliers58 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]

Additional notes

DefinitionChEBI: Methyl 2E-hexenoate is a fatty acid ester.

Related reactions

4 records
New reaction record

Compound notes

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