Geranyl Butyrate

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CAS Number

106-29-6

MDL Number

MFCD00798016

Purity

99%

Smiles

CCCC(=O)OC\C=C(/C)CCC=C(C)C

Chemical Information

Geranyl butyrate

(E)-3,7-Dimethyl-2,6-octadienyl butyrate is a carboxylic ester.

CAS Number	106-29-6
PubChem CID	5355856
IUPAC Name	[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate
Molecular Formula	C14H24O2
Molecular Weight	224.34
XLogP	4.3
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Heavy Atom Count	16
Formal Charge	0
Complexity	258

SMILES

CCCC(=O)OC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+

InChIKey

ZSBOMYJPSRFZAL-JLHYYAGUSA-N

Chemical Structure

2D Structure

CAS: 106-29-6

CID: 5355856

Formula: C14H24O2

MW: 224.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	224.34
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	224.177630004
Monoisotopic Mass	224.177630004
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	258
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
M33657-01	Geranyl butyrate
G01090	Geranyl butyrate 92%
104315	Geranyl Butyrate for Synthesis
RG-E141220-01	Geranyl geranyl chloride
G01150-01	Geranyl propionate
GYB61569-01	Geranyl ferulate
FG32735-01	Geranyl linalool
AAA09448-01	Geranyl benzoate
T73807	Geranyl diphosphate
469703-01	β-Geranyl Acetate