Linallyl Propionate for Synthesis

CAT: 0459-136905Size: 500 gDry Ice: NoHazardous: No

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CAT#:0459-136905Size:500 g

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CAS Number

144-39-8

Chemical Information

Linalyl propionate

Linalyl propionate is a monoterpenoid.

CAS Number	144-39-8
PubChem CID	61098
IUPAC Name	3,7-dimethylocta-1,6-dien-3-yl propanoate
Molecular Formula	C13H22O2
Molecular Weight	210.31
XLogP	3.8
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Heavy Atom Count	15
Formal Charge	0
Complexity	249

SMILES

CCC(=O)OC(C)(CCC=C(C)C)C=C

InChI

InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3

InChIKey

WAQIIHCCEMGYKP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 144-39-8

CID: 61098

Formula: C13H22O2

MW: 210.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	210.31
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	210.161979940
Monoisotopic Mass	210.161979940
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	249
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
136895	Linallyl Formate for Synthesis
136865	Linallyl Benzoatefor Synthesis
136855	Linallyl Anthranilate for Synthesis
136885	Linallyl Cinnamate for Synthesis
136875	Linallyl Butyrate for Synthesis
136845	Linallyl Acetate for Synthesis
104345	Geranyl Propionate for Synthesis
023455	Benzyl Propionate for Synthesis
010635	Amyl Propionate for Synthesis
158895-01	Methyl Propionate for Synthesis 98.0%