Cas no 302591-64-6 (Carbonic acid, butyl heptyl ester)
302591-64-6 structure
Product Name:Carbonic acid, butyl heptyl ester
CAS No:302591-64-6
MF:C12H24O3
MW:216.317164421082
CID:1442041
PubChem ID:6420745
Update Time:2025-04-20
Carbonic acid, butyl heptyl ester Chemical and Physical Properties
Names and Identifiers
-
- Carbonic acid, butyl heptyl ester
- butyl heptyl carbonate
- DTXSID90423587
- ZQCGMCNUJYJMBR-UHFFFAOYSA-N
- SCHEMBL1840412
- 302591-64-6
-
- Inchi： 1S/C12H24O3/c1-3-5-7-8-9-11-15-12(13)14-10-6-4-2/h3-11H2,1-2H3
- InChI Key： ZQCGMCNUJYJMBR-UHFFFAOYSA-N
- SMILES： O(C(=O)OCCCC)CCCCCCC
Computed Properties
- Exact Mass: 216.17262
- Monoisotopic Mass: 216.17254462g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 11
- Complexity: 146
- 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: 4.6
- Topological Polar Surface Area: 35.5?2
Experimental Properties
- PSA: 35.53
Carbonic acid, butyl heptyl ester 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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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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