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2,3-Dimethylbenzoic Acid Methyl Ester

CAT: 0572-TRC-D464675-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D464675-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
15012-36-9
Hazard Statement
No Data Available
Smiles
O=C(OC)C1=C(C(C)=CC=C1)C
Molecular Formula
C10H12O2
Molecular Weight
164.2
InChI
InChI=1S/C10H12O2/c1-7-5-4-6-9(8(7)2)10(11)12-3/h4-6H,1-3H3
Additionnal Information
IUPAC name: methyl 2,3-dimethylbenzoate
Shipping Conditions
Room Temperature

Chemical Information

Methyl 2,3-dimethylbenzoate
CAS Number15012-36-9
PubChem CID27000
IUPAC Namemethyl 2,3-dimethylbenzoate
Molecular FormulaC10H12O2
Molecular Weight164.20
XLogP3.1
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity165
SMILES
CC1=C(C(=CC=C1)C(=O)OC)C
InChI
InChI=1S/C10H12O2/c1-7-5-4-6-9(8(7)2)10(11)12-3/h4-6H,1-3H3
InChIKey
RQTXEJYGOHZSIW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 2,3-dimethylbenzoate
CAS: 15012-36-9
CID: 27000
Formula: C10H12O2
MW: 164.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.20
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass164.083729621
Monoisotopic Mass164.083729621
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity165
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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