Cas no 67952-39-0 (p-tolyl 2-methylbutyrate)
p-tolyl 2-methylbutyrate structure
Product Name:p-tolyl 2-methylbutyrate
CAS No:67952-39-0
MF:C12H16O2
MW:192.254243850708
CID:967963
PubChem ID:106991
Update Time:2025-04-19
p-tolyl 2-methylbutyrate Chemical and Physical Properties
Names and Identifiers
-
- p-tolyl 2-methylbutyrate
- (4-methylphenyl) 2-methylbutanoate
- 4-methylphenyl 2-methylbutanoate
- Butanoic acid, 2-methyl-, 4-methylphenyl ester
- p-Cresyl 2-methylbutyrate
- NS00054602
- 67952-39-0
- EINECS 267-892-3
- SCHEMBL12419169
- DTXSID80887053
- MZRLUHCGJZLAER-UHFFFAOYSA-N
-
- Inchi： 1S/C12H16O2/c1-4-10(3)12(13)14-11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3
- InChI Key： MZRLUHCGJZLAER-UHFFFAOYSA-N
- SMILES： O(C1C=CC(C)=CC=1)C(C(C)CC)=O
Computed Properties
- Exact Mass: 192.11508
- Monoisotopic Mass: 192.11503
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 181
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 26.3
- XLogP3: 3.4
Experimental Properties
- Density: 0.994
- Boiling Point: 262.5°C at 760 mmHg
- Flash Point: 98.5°C
- Refractive Index: 1.494
- PSA: 26.3
p-tolyl 2-methylbutyrate Related Literature
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
-
Xiaofeng Lin RSC Adv., 2016,6, 9002-9006
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