Allyl Hexanoate

CAT: 0926-AAA12368Size: 1000 mLDry Ice: NoHazardous: No

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CAT#:0926-AAA12368Size:1000 mL

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CAS Number

123-68-2

MDL Number

MFCD00038339

Smiles

CCCCCC (=O) OCC=C

Molecular Formula

C9H16O2

Molecular Weight

156.23 g/mol

Controlled

Chemical Information

Allyl caproate

2-Propenyl hexanoate is a fatty acid ester.

CAS Number	123-68-2
PubChem CID	31266
IUPAC Name	prop-2-enyl hexanoate
Molecular Formula	C9H16O2
Molecular Weight	156.22
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	11
Formal Charge	0
Complexity	119

SMILES

CCCCCC(=O)OCC=C

InChI

InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3

InChIKey

RCSBILYQLVXLJG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 123-68-2

CID: 31266

Formula: C9H16O2

MW: 156.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	156.22
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	156.115029749
Monoisotopic Mass	156.115029749
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	119
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AAA10670-01	Methyl Hexanoate
CAA19861	Isoamyl Hexanoate (contains 2-Methylbutyl Hexanoate)
GAA37865	Hexyl Hexanoate
KAA03202	Geranyl hexanoate
FC61970-01	Cholesterol hexanoate
GAA93845-01	Benzyl hexanoate
IDA03661-01	Ingenol 3-hexanoate
FD15528-01	2-Diethylaminoethyl hexanoate
FF23337	Fluocortolone 21-hexanoate
FN46812-01	4-Nitrophenyl hexanoate

Catalog	Name
OR95392-01	Allyl hexanoate
OR1063275-01	(S) -Allyl 2-amino-6- ((tert-butoxycarbonyl) amino) hexanoate hydrochloride
M37442-01	Heptyl hexanoate
O01950	Octyl hexanoate
E10416-01	Ethyl hexanoate
HY-N7402-01	Hexyl hexanoate
TYD-02611-01	Vinyl Hexanoate
TYD-00996-01	Cholesterol hexanoate
TN9226-01	Benzyl hexanoate
012899	Glycidyl Hexanoate