Cas no 77509-00-3 (Pentanoic acid, 4-methyl-, phenylmethyl ester)
77509-00-3 structure
Product Name:Pentanoic acid, 4-methyl-, phenylmethyl ester
CAS No:77509-00-3
MF:C13H18O2
MW:206.280824184418
CID:1786451
PubChem ID:562273
Update Time:2025-04-21
Pentanoic acid, 4-methyl-, phenylmethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Pentanoic acid, 4-methyl-, phenylmethyl ester
- benzyl 4-methylpentanoate
- AKOS016999042
- 77509-00-3
- SCHEMBL4890742
- DTXSID40340179
- Benzyl 4-methylpentanoate #
-
- Inchi： 1S/C13H18O2/c1-11(2)8-9-13(14)15-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
- InChI Key： KJKCIICZTUCIGK-UHFFFAOYSA-N
- SMILES： O(CC1C=CC=CC=1)C(CCC(C)C)=O
Computed Properties
- Exact Mass: 206.130679813g/mol
- Monoisotopic Mass: 206.130679813g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 6
- Complexity: 181
- 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: 3.6
- Topological Polar Surface Area: 26.3?2
Pentanoic acid, 4-methyl-, phenylmethyl ester Related Literature
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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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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
-
Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
77509-00-3 (Pentanoic acid, 4-methyl-, phenylmethyl ester) Related Products
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