Cas no 74203-96-6 (1-Benzyl-3-methylbutyl acetate)
74203-96-6 structure
Product Name:1-Benzyl-3-methylbutyl acetate
CAS No:74203-96-6
MF:C14H20O2
MW:220.307404518127
CID:574143
PubChem ID:16205306
Update Time:2025-04-19
1-Benzyl-3-methylbutyl acetate Chemical and Physical Properties
Names and Identifiers
-
- 1-Benzyl-3-methylbutyl acetate
- (4-methyl-1-phenylpentan-2-yl) acetate
- 2-Pentanol, 4-methyl-1-phenyl, acetate
- PNFCKPDFDXAHTA-UHFFFAOYSA-N
- 4-METHYL-1-PHENYLPENTAN-2-YL ACETATE
- EINECS 277-765-4
- Benzeneethanol, alpha-(2-methylpropyl)-, acetate
- DTXSID00995684
- 74203-96-6
- NS00059528
-
- Inchi： 1S/C14H20O2/c1-11(2)9-14(16-12(3)15)10-13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3
- InChI Key： PNFCKPDFDXAHTA-UHFFFAOYSA-N
- SMILES： O(C(C)=O)C(CC1C=CC=CC=1)CC(C)C
Computed Properties
- Exact Mass: 220.146329876g/mol
- Monoisotopic Mass: 220.146329876g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 16
- Rotatable Bond Count: 6
- Complexity: 205
- 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: 3.8
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- Density: 0.976
- Boiling Point: 293.8°C at 760 mmHg
- Flash Point: 106.1°C
- Refractive Index: 1.49
1-Benzyl-3-methylbutyl acetate Related Literature
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
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Riccardo Spezia,Stefan Knecht,Benedetta Mennucci Phys. Chem. Chem. Phys., 2017,19, 17156-17166
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Goonay Yousefalizadeh,Shideh Ahmadi,Nicholas J. Mosey,Kevin G. Stamplecoskie Nanoscale, 2021,13, 242-252
-
Sheng Wang,Wenxian Xie,Xiu Zhang,Xia Zou,Yan Zhang Chem. Commun., 2012,48, 5907-5909
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