Cis-3-Hexenyl Butyrate

CAT: 0127-BUP13778-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP13778-01Size:25 mg

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CAS Number

16491-36-4

Synonyms

(Z) -3-hexen-1-yl butyrate

Purity

=98%

Smiles

CCCC(=O)OCC\C=C/CC

Chemical Information

cis-3-Hexenyl butanoate

Cis-3-hexenyl butyrate is a fatty acid ester.

CAS Number	16491-36-4
PubChem CID	5352438
IUPAC Name	[(Z)-hex-3-enyl] butanoate
Molecular Formula	C10H18O2
Molecular Weight	170.25
XLogP	2.7
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

CCCC(=O)OCC/C=C\CC

InChI

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-

InChIKey

ZCHOPXVYTWUHDS-WAYWQWQTSA-N

Chemical Structure

2D Structure

CAS: 16491-36-4

CID: 5352438

Formula: C10H18O2

MW: 170.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	170.25
XLogP3	2.7
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
RAA49136	Cis-3-Hexenyl Butyrate
106-29-6	Cis-3-Hexenyl butyrate (Leaf butyrate)
RG-E141368-01	Trans-3-Hexenyl butyrate
GTR19233521-01	Trans-2-Hexenyl butyrate
FM35720-01	3-Mercaptohexyl butyrate
426096-01	3-Indoxyl Butyrate
TRC-M247060-500MG	3-Mercatohexyl Butyrate
TRC-M359900-100MG	(3R)-3-Mercaptohexyl Butyrate
TRC-M299210-100MG	(3S)-3-Mercaptohexyl Butyrate
E15380-01	Ethyl 3- (trifluoromethyl) butyrate