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gamma-Isodurylic Acid

CAT: 0572-TRC-I815120-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I815120-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2437-66-3
Synonyms
2,3,5-Trimethylbenzoic Acid
Hazard Statement
No Data Available
Smiles
OC(C1=C(C(C)=CC(C)=C1)C)=O
Molecular Formula
C10H12O2
Molecular Weight
164.2
InChI
InChI=1S/C10H12O2/c1-6-4-7(2)8(3)9(5-6)10(11)12/h4-5H,1-3H3,(H,11,12)
Additionnal Information
IUPAC name: 2,3,5-trimethylbenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2,3,5-Trimethylbenzoic acid
CAS Number2437-66-3
PubChem CID75534
IUPAC Name2,3,5-trimethylbenzoic acid
Molecular FormulaC10H12O2
Molecular Weight164.20
XLogP2.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity177
SMILES
CC1=CC(=C(C(=C1)C(=O)O)C)C
InChI
InChI=1S/C10H12O2/c1-6-4-7(2)8(3)9(5-6)10(11)12/h4-5H,1-3H3,(H,11,12)
InChIKey
WJPISYUIIFJNPA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,3,5-Trimethylbenzoic acid
CAS: 2437-66-3
CID: 75534
Formula: C10H12O2
MW: 164.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.20
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass164.083729621
Monoisotopic Mass164.083729621
Topological Polar Surface Area37.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity177
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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