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Ethyl 4-hydroxy-2,5-dimethylbenzoate

CAT: 0127-OR1096847-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1096847-01Size:250 mg
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CAS Number
1378469-26-1
MDL Number
MFCD10566143
Purity
97%
Smiles
C1 (c (cc (c (c1) C (=O) OCC) C) O) C

Chemical Information

Ethyl 4-hydroxy-2,5-dimethylbenzoate
CAS Number1378469-26-1
PubChem CID53404663
IUPAC Nameethyl 4-hydroxy-2,5-dimethylbenzoate
Molecular FormulaC11H14O3
Molecular Weight194.23
XLogP2.5
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity203
SMILES
CCOC(=O)C1=C(C=C(C(=C1)C)O)C
InChI
InChI=1S/C11H14O3/c1-4-14-11(13)9-5-8(3)10(12)6-7(9)2/h5-6,12H,4H2,1-3H3
InChIKey
NASHGBZFZJGVBX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 4-hydroxy-2,5-dimethylbenzoate
CAS: 1378469-26-1
CID: 53404663
Formula: C11H14O3
MW: 194.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.23
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass194.094294304
Monoisotopic Mass194.094294304
Topological Polar Surface Area46.5 Ų
Heavy Atom Count14
Formal Charge0
Complexity203
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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