Propyl heptanoate

CAT: 0127-OR1014844-01Size: 5 mLDry Ice: NoHazardous: No

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CAT#:0127-OR1014844-01Size:5 mL

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CAS Number

7778-87-2

MDL Number

MFCD16855706

Purity

98%

Smiles

CCCCCCC(=O)OCCC

Chemical Information

Propyl heptanoate

Propyl heptanoate is a fatty acid ester.

CAS Number	7778-87-2
PubChem CID	229377
IUPAC Name	propyl heptanoate
Molecular Formula	C10H20O2
Molecular Weight	172.26
XLogP	3.5
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	110

SMILES

CCCCCCC(=O)OCCC

InChI

InChI=1S/C10H20O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-9H2,1-2H3

InChIKey

UWZVPQKWYFZLLW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 7778-87-2

CID: 229377

Formula: C10H20O2

MW: 172.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	172.26
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	172.146329876
Monoisotopic Mass	172.146329876
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	110
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
BUP06462	Ethyl heptanoate
OR1061242-01	Hexyl heptanoate
OR1015032-01	Sodium Heptanoate
OR1012236-01	Allyl Heptanoate
OR1043178-01	Octadecyl heptanoate
OR1042811-01	Heptyl heptanoate
OR1013863	Methyl heptanoate
OR1013238-01	Ethyl Heptanoate
OR1043729	Cholesteryl Heptanoate (Enanthate)
BIM1098	4-Methylumbelliferyl heptanoate