Cas no 6640-78-4 (Benzoic acid,3-methyl-, 2-methylpropyl ester)
6640-78-4 structure
Product Name:Benzoic acid,3-methyl-, 2-methylpropyl ester
CAS No:6640-78-4
MF:C12H16O2
MW:192.254243850708
CID:524889
PubChem ID:138798
Update Time:2025-04-19
Benzoic acid,3-methyl-, 2-methylpropyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,3-methyl-, 2-methylpropyl ester
- m-Toluic acid, 2-methylpropyl ester
- 2-methylpropyl 3-methylbenzoate
- Benzoic acid, 3-methyl-, (2-methylpropyl) ester
-
- Inchi： 1S/C12H16O2/c1-9(2)8-14-12(13)11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3
- InChI Key： DVLDXZFSLYUGHD-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC=C(C)C=1)=O)CC(C)C
Computed Properties
- Exact Mass: 192.11508
- Monoisotopic Mass: 192.115
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 187
- 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
- XLogP3: 4.1
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- Density: 0.993
- Boiling Point: 265.2°C at 760 mmHg
- Flash Point: 116.7°C
- Refractive Index: 1.497
- PSA: 26.3
Benzoic acid,3-methyl-, 2-methylpropyl ester Related Literature
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
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Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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