2-Heptanol, acetate

Compound Structure:

Synonyms:

1-Methylhexyl acetate;2-Heptyl acetate;heptan-2-yl acetate;2-Heptanol, acetate;EINECS 227-647-3;Hept-2-yl ethanoate;AI3-33695;UNII-2XQ2C7T25A;(+/-)-2-Heptanol acetate;SCHEMBL1301645

Compound ID:

NMPC-240

PubChem ID:

80018

Molecular Formula:

C9H18O2

Canonical SMILES:

CCCCCC(C)OC(=O)C

InChIKey:

VJYWBLDDQZIGJI-UHFFFAOYSA-N

About the compound:

GHS Hazard Statements

• H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	158.24 g/mol
XLogP3-AA	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	158.130679813 g/mol
Monoisotopic Mass	158.130679813 g/mol
Topological Polar Surface Area	26.3Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	110
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

Source: PubChem

Source Species:

Tamarindus indica

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