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N-Propyl acetate

CAT: 0127-OR5312Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
109-60-4
MDL Number
MFCD00009372
Purity
98
Smiles
CCCOC(=O)C

Chemical Information

Propyl Acetate

Propyl acetate is an acetate ester obtained by the formal condensation of acetic acid with propanol. It has a role as a fragrance and a plant metabolite. It is functionally related to a propan-1-ol.

CAS Number109-60-4
PubChem CID7997
IUPAC Namepropyl acetate
Molecular FormulaC5H10O2
Molecular Weight102.13
XLogP1.2
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity59
SMILES
CCCOC(=O)C
InChI
InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChIKey
YKYONYBAUNKHLG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Propyl Acetate
CAS: 109-60-4
CID: 7997
Formula: C5H10O2
MW: 102.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight102.13
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass102.068079557
Monoisotopic Mass102.068079557
Topological Polar Surface Area26.3 Ų
Heavy Atom Count7
Formal Charge0
Complexity59.1
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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