Trans-2-Hexenyl Butyrate

CAT: 0127-OR1028199-01Size: 1 mLDry Ice: NoHazardous: No

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CAT#:0127-OR1028199-01Size:1 mL

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CAS Number

53398-83-7

Synonyms

[ (E) -hex-2-enyl] butanoate

Purity

97%, mixture of isomers

Smiles

CCCC=CCOC(=O)CCC

Chemical Information

trans-2-HEXENYL BUTYRATE

(E)-2-Hexenyl butyrate is a fatty acid ester.

CAS Number	53398-83-7
PubChem CID	5352461
IUPAC Name	[(E)-hex-2-enyl] butanoate
Molecular Formula	C10H18O2
Molecular Weight	170.25
XLogP	2.8
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Heavy Atom Count	12
Formal Charge	0
Complexity	139

SMILES

CCC/C=C/COC(=O)CCC

InChI

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+

InChIKey

PCGACKLJNBBQGM-VOTSOKGWSA-N

Chemical Structure

2D Structure

CAS: 53398-83-7

CID: 5352461

Formula: C10H18O2

MW: 170.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	170.25
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	170.130679813
Monoisotopic Mass	170.130679813
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	139
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GTR19233521-01	Trans-2-Hexenyl butyrate
RG-E141368-01	Trans-3-Hexenyl butyrate
106-29-6	Cis-3-Hexenyl butyrate (Leaf butyrate)
RAA49136	Cis-3-Hexenyl Butyrate
258012-01	2-Naphthyl butyrate
EN15598-01	2-Nitrophenyl butyrate
sc-487451	2-Ethylhexyl Butyrate
sc-256254	2,2,2-Trichloroethyl butyrate
sc-230724	2,2,2-Trifluoroethyl butyrate
sc-279328	Methyl 2- (methylthio) butyrate