Cas no 2535-06-0 (2,3,6-Trimethylbenzoic acid)
2,3,6-Trimethylbenzoic acid structure
Product Name:2,3,6-Trimethylbenzoic acid
CAS No:2535-06-0
MF:C10H12O2
MW:164.201083183289
CID:1080623
PubChem ID:17314
Update Time:2024-10-30
2,3,6-Trimethylbenzoic acid Chemical and Physical Properties
Names and Identifiers
-
- 16-O-Acetylpolyporenic acid C
- 2,3,6-TRIMETHYLBENZOIC ACID
- Benzoic acid, 2,3,6-trimethyl-
- 2,3,6-Trimethyl-benzoic acid
- JRUKSSBDIZXQDX-UHFFFAOYSA-N
- FCH1217518
- 2,3,6-TRIMETHYLBENZOICACID
- CAA52936
- AKOS022636810
- AE-562/43460170
- CS-0450382
- G45771
- SCHEMBL1257806
- 2529-36-4
- DTXSID60179928
- 2535-06-0
- EN300-142578
- DTXCID20102419
- 2,3,6-Trimethylbenzoic acid
-
- Inchi： 1S/C10H12O2/c1-6-4-5-7(2)9(8(6)3)10(11)12/h4-5H,1-3H3,(H,11,12)
- InChI Key： JRUKSSBDIZXQDX-UHFFFAOYSA-N
- SMILES： OC(C1C(C)=CC=C(C)C=1C)=O
Computed Properties
- Exact Mass: 164.083729621g/mol
- Monoisotopic Mass: 164.083729621g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 177
- 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
- Topological Polar Surface Area: 37.3
- XLogP3: 2.5
Experimental Properties
- Color/Form: Powder
- Density: 1.11±0.1 g/cm3 (20 oC 760 Torr),
- Boiling Point: 291.9±9.0 °C at 760 mmHg
- Flash Point: 136.1±13.4 °C
- Solubility: Insuluble (3.7E-5 g/L) (25 oC),
- Vapor Pressure: 0.0±0.6 mmHg at 25°C
2,3,6-Trimethylbenzoic acid Security Information
- Hazard Statement： H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
- Warning Statement： P264+P280+P305+P351+P338+P337+P313
- Safety Instruction： H303+H313+H333
- Storage Condition：Store at 4 ℃, better at -4 ℃
2,3,6-Trimethylbenzoic acid Related Literature
-
Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
-
Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
-
David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
-
Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
-
Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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