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Isopropyl Benzoate

CAT: 0572-TRC-I874680-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I874680-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
939-48-0
Synonyms
Isopropyl Benzoate; Benzoic acid 1-methylethyl ester; Benzoic acid, isopropyl ester (6CI,7CI,8CI); 1-Methylethyl benzoate; Benzoic acid iso-propyl ester; Isopropyl benzoate
Hazard Statement
Combustible liquid
Purity
>95% (GC)
Smiles
CC(C)OC(=O)c1ccccc1
Molecular Formula
C10 H12 O2
Molecular Weight
164.2
InChI
InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
Additionnal Information
IUPAC name: propan-2-yl benzoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Isopropyl Benzoate

Isopropyl benzoate is a benzoate ester.

CAS Number939-48-0
PubChem CID13654
IUPAC Namepropan-2-yl benzoate
Molecular FormulaC10H12O2
Molecular Weight164.20
XLogP3.2
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity146
SMILES
CC(C)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey
FEXQDZTYJVXMOS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isopropyl Benzoate
CAS: 939-48-0
CID: 13654
Formula: C10H12O2
MW: 164.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.20
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass164.083729621
Monoisotopic Mass164.083729621
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity146
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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