Cas no 5452-02-8 ( )
structure
Product Name:
CAS No:5452-02-8
MF:C12H16O3
MW:208.253643989563
CID:941694
PubChem ID:228768
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
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- DTXSID50281529
- Benzoic acid, 4-methoxy-, 1-methylpropyl ester
- SCHEMBL14094388
- butan-2-yl 4-methoxybenzoate
- NSC21890
- DEYBTTQRVBVNIC-UHFFFAOYSA-N
- 5452-02-8
- NSC-21890
-
-
- Inchi： 1S/C12H16O3/c1-4-9(2)15-12(13)10-5-7-11(14-3)8-6-10/h5-9H,4H2,1-3H3
- InChI Key： DEYBTTQRVBVNIC-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC(=CC=1)OC)=O)C(C)CC
Computed Properties
- Exact Mass: 208.10998
- Monoisotopic Mass: 208.11
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 195
- 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
- XLogP3: 3.1
- Topological Polar Surface Area: 35.5?2
Experimental Properties
- Density: 1.034
- Boiling Point: 293.8°C at 760 mmHg
- Flash Point: 118.9°C
- Refractive Index: 1.493
- PSA: 35.53
Related Literature
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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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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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