Isopropyl acetate

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CAS Number

108-21-4

Molecular Formula

CH3COOCH (CH3) 2

Molecular Weight

102.13

Formulation

CH3COOCH (CH3) 2

Chemical Information

Isopropyl Acetate

Isopropyl acetate is a carboxylic ester.

CAS Number	108-21-4
PubChem CID	7915
IUPAC Name	propan-2-yl acetate
Molecular Formula	C5H10O2
Molecular Weight	102.13
XLogP	0.9
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	7
Formal Charge	0
Complexity	66

SMILES

CC(C)OC(=O)C

InChI

InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3

InChIKey

JMMWKPVZQRWMSS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 108-21-4

CID: 7915

Formula: C5H10O2

MW: 102.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	102.13
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	102.068079557
Monoisotopic Mass	102.068079557
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	66.5
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

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