Cas no 96846-75-2 (Butanoic acid,1,1,5-trimethylheptyl ester)
96846-75-2 structure
Product Name:Butanoic acid,1,1,5-trimethylheptyl ester
CAS No:96846-75-2
MF:C14H28O2
MW:228.370924949646
CID:809601
PubChem ID:3024707
Update Time:2025-04-19
Butanoic acid,1,1,5-trimethylheptyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid,1,1,5-trimethylheptyl ester
- 1,1,5-trimethylheptyl butyrate
- 2,6-dimethyloctan-2-yl butanoate
- EINECS 306-311-0
- 96846-75-2
- NS00065935
- DTXSID70914281
-
- Inchi： 1S/C14H28O2/c1-6-9-13(15)16-14(4,5)11-8-10-12(3)7-2/h12H,6-11H2,1-5H3
- InChI Key： XXNUYFMLMIVIND-UHFFFAOYSA-N
- SMILES： O(C(CCC)=O)C(C)(C)CCCC(C)CC
Computed Properties
- Exact Mass: 228.20900
- Monoisotopic Mass: 228.20893
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 16
- Rotatable Bond Count: 9
- Complexity: 197
- 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: 4.7
Experimental Properties
- Density: 0.866
- Boiling Point: 246.7°Cat760mmHg
- Flash Point: 106.2°C
- Refractive Index: 1.433
- PSA: 26.30000
- LogP: 4.32470
Butanoic acid,1,1,5-trimethylheptyl ester Related Literature
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
-
Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
-
Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
-
Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
96846-75-2 (Butanoic acid,1,1,5-trimethylheptyl ester) Related Products
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