Cas no 71477-11-7 (Benzoic acid,hydroxy-3,4-dimethyl-, methyl ester (9CI))
71477-11-7 structure
Product Name:Benzoic acid,hydroxy-3,4-dimethyl-, methyl ester (9CI)
CAS No:71477-11-7
MF:C10H12O3
MW:180.200483322144
CID:565399
PubChem ID:16205245
Update Time:2025-04-19
Benzoic acid,hydroxy-3,4-dimethyl-, methyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,hydroxy-3,4-dimethyl-, methyl ester (9CI)
- methyl 2-hydroxy-3,4-dimethylbenzoate
- methyl hydroxy-3,4-dimethylbenzoate
- 2,3,4-trimethylbenzenecarboperoxoic acid
- 71477-11-7
- SCHEMBL19330936
- NS00062141
- DTXSID40991903
-
- Inchi： 1S/C10H12O3/c1-6-4-5-8(10(12)13-3)9(11)7(6)2/h4-5,11H,1-3H3
- InChI Key： HXMXYXKWIPFMAT-UHFFFAOYSA-N
- SMILES： OC1=C(C(=O)OC)C=CC(C)=C1C
Computed Properties
- Exact Mass: 180.07866
- Monoisotopic Mass: 180.078644
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 191
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 12
- XLogP3: 2.7
- Topological Polar Surface Area: 46.5
Experimental Properties
- Density: 1.146
- Boiling Point: 332.5°C at 760 mmHg
- Flash Point: 132.5°C
- Refractive Index: 1.541
- PSA: 46.53
Benzoic acid,hydroxy-3,4-dimethyl-, methyl ester (9CI) Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
71477-11-7 (Benzoic acid,hydroxy-3,4-dimethyl-, methyl ester (9CI)) Related Products
- 2150-46-1(Methyl 2,5-dihydroxybenzoate)
- 118-58-1(Benzyl salicylate)
- 118-61-6(Ethyl salicylate)
- 119-36-8(Methyl salicylate)
- 2150-47-2(Methyl 2,4-dihydroxybenzoate)
- 4670-56-8(Methyl 4-Methylsalicylate)
- 41489-76-3(Methyl 5-Formyl-2-hydroxybenzoate)
- 2150-45-0(Methyl 2,6-dihydroxybenzoate)
- 883-99-8(Methyl 3-hydroxy-2-naphthoate)
- 947-65-9(Methyl 2-hydroxy-1-naphthoate)
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