3461-39-0 (3-苯基丁酸甲酯,methyl 3-phenylbutanoate)

快速询单

结构式：

3-苯基丁酸甲酯MOL文件

CAS号：

3461-39-0

中文名称：

3-苯基丁酸甲酯

英文名称：

methyl 3-phenylbutanoate

分子式：

C₁₁H₁₄O₂

分子量：

178.227663516998

3-苯基丁酸甲酯(3461-39-0)名称与标识符

名称

英文别名：

methyl 3-phenylbutanoate;3-methyl-pentanoic acid,methyl ester;3-Methylvaleriansaeure-methylester;3-methylvaleric acid methyl ester;3-Phenyl-buttersaeure-methylester;3-phenylbutyric acid methyl ester;Methyl 3-methylvalerate;Methyl 3-phenylbutyrate;methyl 3-phenylpropionic acid methyl ester;Pentanoic acid,3-methyl-,methyl ester;Valeric acid,3-methyl-,methyl ester;Hydrocinnamic acid, .beta.-methyl-, methyl ester;Methyl ester of .beta.-Methylbenzenepropanoic acid;SCHEMBL1894982;3-Phenylbutanoic acid methyl ester;Benzenepropanoic acid, .beta.-methyl-, methyl ester;AKOS004905893;FT-0770712;3-phenyl-butyric acid methyl ester;3461-39-0;METHYL-3-PHENYLBUTYRATE;DTXSID50956109;DB-063700;DB-130117;1441-20-9;SY385956;Methyl (S)-3-phenylbutanoate;

标识符

InChIKey：

DSWKGCIHFICHAC-UHFFFAOYSA-N

Inchi：

1S/C11H14O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

SMILES：

O(C)C(CC(C)C1C=CC=CC=1)=O

3-苯基丁酸甲酯(3461-39-0)物化性质

实验特性

LogP : 2.35320
PSA : 26.30000
折射率 : 1.496
沸点 : 234.2°Cat760mmHg
闪点 : 95°C
密度 : 1.012

计算特性

精确分子量 : 178.09900
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 4
同位素质量 : 178.099
重原子数量 : 13
复杂度 : 160
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 1
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2.5
拓扑分子极性表面积 : 26.3Å²

3-苯基丁酸甲酯(3461-39-0)海关数据

海关编码：

2916399090

海关数据：

中国海关编码：

2916399090

概述：

2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 监管条件:无最惠国关税:6.5% 普通关税:30.0%

申报要素：

品名, 成分含量, 用途, 丙烯酸、丙烯酸盐或酯应报明包装

Summary：

2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

3-苯基丁酸甲酯(3461-39-0)上下游

Methylene, oxo- 甲基苯乙烯

3-苯基丁酸甲酯(3461-39-0)相关文献

1. Mechanisms of hydrogenation. Part IX. Induced asymmetry in homogeneous hydrogenation at a rhodium complex by the use of optically active amide ligands
P. Abley,F. J. McQuillin J. Chem. Soc. C 1971 844
2. Asymmetric hydrogenation at a rhodium complex using (+)- or (–)-PhCHMe·NHCHO or (–)-MeCH(OH)·CONMe2 as ligands
Peter Abley,F. J. McQuillin J. Chem. Soc. D 1969 477b
3. Mechanisms of hydrogenation. Part VIII. Bis(pyridine)dimethylformamidedichlororhodium borohydride as a catalyst for homogeneous hydrogenation
P. Abley,I. Jardine,F. J. McQuillin J. Chem. Soc. C 1971 840
4. The diastereoselectivity of electrophilic attack on trigonal carbon adjacent to a stereogenic centre: diastereoselective alkylation and protonation of open-chain enolates having a stereogenic centre at the β position
Ian Fleming,Jeremy J. Lewis J. Chem. Soc. Perkin Trans. 1 1992 3257
5. The preparation of highly branched ketones and alcohols
W. A. Mosher,P. W. Berger,A. P. Foldi,J. E. Gardner,T. J. Kelly,C. Nebel J. Chem. Soc. C 1969 121
6. Structure–activity relationships in the esterase-catalysed hydrolysis and transesterification of esters and lactones
Patrick Barton,Andrew P. Laws,Michael I. Page J. Chem. Soc. Perkin Trans. 2 1994 2021
7. Iodine oxidation of arylacetones in alkaline methanol
Yoshio Ogata,Kenji Nagura J. Chem. Soc. Perkin Trans. 2 1976 628
8. Substituent effects in the mass spectra of some γ- and β-substituted methyl butyrates
Ian Howe,Dudley H. Williams,David G. I. Kingston,Harvey P. Tannenbaum J. Chem. Soc. B 1969 439
9. 731. Epimeric dihydroaromatic hydrocarbons: stereospecific syntheses of cis- and trans-1,2-dihydro-1,2-dimethylnaphthalenes and 9,10-dihydro-9,10-dimethylanthracenes
L. M. Jackman,J. W. Lown J. Chem. Soc. 1962 3776
10. Homolytic reactions of ligated boranes. Part 16. Enantioselective hydrogen-atom abstraction by chiral amine–boryl radicals: catalytic kinetic resolution of esters and of camphor
Pearl L. H. Mok,Brian P. Roberts,Paula T. McKetty J. Chem. Soc. Perkin Trans. 2 1993 665