Allyl Heptanoate

CAT: 0127-OR1012236-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR1012236-01Size:25 g

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CAS Number

142-19-8

MDL Number

MFCD00038341

Purity

98%

Smiles

CCCCCCC(=O)OCC=C

Chemical Information

Allyl Heptanoate

2-Propenyl heptanoate is a fatty acid ester.

CAS Number	142-19-8
PubChem CID	8878
IUPAC Name	prop-2-enyl heptanoate
Molecular Formula	C10H18O2
Molecular Weight	170.25
XLogP	3.2
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Heavy Atom Count	12
Formal Charge	0
Complexity	130

SMILES

CCCCCCC(=O)OCC=C

InChI

InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3

InChIKey

SJWKGDGUQTWDRV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 142-19-8

CID: 8878

Formula: C10H18O2

MW: 170.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	170.25
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	170.130679813
Monoisotopic Mass	170.130679813
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	130
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
OR1061242-01	Hexyl heptanoate
BUP13773-01	Propyl heptanoate
OR1015032-01	Sodium Heptanoate
OR1014844-01	Propyl heptanoate
BUP06462	Ethyl heptanoate
OR1043178-01	Octadecyl heptanoate
OR1042811-01	Heptyl heptanoate
OR1013863	Methyl heptanoate
OR1013238-01	Ethyl Heptanoate
OR1043729	Cholesteryl Heptanoate (Enanthate)