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Heptyl acetate (Standard)

CAT: 0804-HY-W099503RSize: 1 EachDry Ice: NoHazardous: No
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Description
Heptyl acetate (Standard) is the analytical standard of Heptyl acetate. This product is intended for research and analytical applications. Heptyl acetate is a Miscellaneous product that can be isolated from the cold-pressed peel oil of Tosa-buntan (Citrus grandis Osbeck forma Tosa).
CAS Number
112-06-1
Target
Others; Reference Standards
Related Pathways
Others
Field of Research
Others
Smiles
O=C(C)OCCCCCCC
Molecular Formula
C9H18O2
Molecular Weight
158.24
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Heptyl acetate

Heptyl acetate is a carboxylic ester.

CAS Number112-06-1
PubChem CID8159
IUPAC Nameheptyl acetate
Molecular FormulaC9H18O2
Molecular Weight158.24
XLogP2.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count11
Formal Charge0
Complexity99
SMILES
CCCCCCCOC(=O)C
InChI
InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
InChIKey
ZCZSIDMEHXZRLG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Heptyl acetate
CAS: 112-06-1
CID: 8159
Formula: C9H18O2
MW: 158.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.24
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass158.130679813
Monoisotopic Mass158.130679813
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity99.7
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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