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氢化肉桂酸;3-苯基丙酸;3-Phenylpropionic acid
- 中文名：
氢化肉桂酸;3-苯基丙酸
- CID：
107
- CAS号：
501-52-0
- 分子式：
- 分子量：
150.17 g/mol
- InChI：
- InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
- InChI Key：
- XMIIGOLPHOKFCH-UHFFFAOYSA-N
- SMILES：
- C1=CC=C(C=C1)CCC(=O)O
- 化学品安全：
2 名称和标识符
记录的标识符，同义词，化学名称，描述等
2.1 计算描述符
计算描述符从输入的化学结构生成
| IUPAC 名称 | 3-phenylpropanoic acid | Chemical name computed from chemical structure that uses International Union of Pure and Applied Chemistry (IUPAC) nomenclature standards. |
| InChI | InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) | International Chemical Identifier (InChI) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard. |
| InChI Key | XMIIGOLPHOKFCH-UHFFFAOYSA-N | International Chemical Identifier hash (InChIKey) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard. |
| 规范的SMILES | C1=CC=C(C=C1)CCC(=O)O | Simplified Molecular-Input Line-Entry System (SMILES) computed from chemical structure devoid of isotopic and stereochemical information. |
2.2 其他标识符
权威机构分配给该化学物质的重要标识符
| CAS号 | 501-52-0 | A proprietary registry number assigned by the Chemical Abstracts Service (CAS) division of the American Chemical Society (ACS) often used to help describe chemical ingredients. |
| EC号 | 207-924-5 | A seven-digit regulatory identifier currently assigned by the European Chemicals Agency (ECHA) known as a European Community (EC) number. It is sometimes referred to as an EINECS, ELINCS, or NLP number, which are subsets of an EC number. |
| NSC号 | 9272 | The NSC number is a numeric identifier for substances submitted to the National Cancer Institute (NCI) for testing and evaluation. It is a registration number for the Developmental Therapeutics Program (DTP) repository. NSC stands for National Service Center. |
| UNII | 5Q445IN5CU | A non-proprietary registry number assigned by the U.S. Food and Drug Administration (FDA) known as an UNique Ingredient Identifier (UNII) code. |
| 维基百科 | 3-phenyl propionic acid | Links to Wikipedia or wikidata for this record. |
2.3 同义词
与该PubChem Compound记录匹配的医学主题词（MeSH）名称或标识符。 MeSH和复合记录之间的匹配通过名称匹配（即相同的通用名称）执行。
| MeSH进入条款 | Medical Subject Heading (MeSH) names or identifiers matching this PubChem Compound record. The matching between the MeSH and compound records is performed by name matching (i.e., identical common names). |
3-phenyl propionic acid3-phenylpropanoic acid3-phenylpropionate3-phenylpropionic acid3-phenylpropionic acid, sodium saltbeta-phenylpropionatedihydrocinnamic acidhydrocinnamic acid
| 储户提供的同义词 | Chemical names provided by individual data contributors. Synonyms of Substances corresponding to a PubChem Compound record are combined. Some contributed names may be considered erroneous and filtered out. The link on each synonym shows which depositors provided that particular synonym for this structure. |
hydrocinnamic acid3-phenylpropionic acid3-Phenylpropanoic acid501-52-0Benzenepropanoic acidBenzylacetic acidDihydrocinnamic acidBenzenepropionic acidPhenylpropanoic acid3-Phenyl-propionic acidPhenylpropanoateBETA-PHENYLPROPIONIC ACID3-Phenyl propionic acidPhenylpropionic acidPHENYL PROPIONIC ACIDNSC 9272UNII-5Q445IN5CUMFCD00002771FEMA No. 2889CCRIS 31993-Phenyl propanoic acidEINECS 207-924-5Hydrocinnamic acid, 99%3-Phenyl-n-propionic acidCHEMBL851.beta.-Phenylpropionic acidBRN 0907515AI3-008925Q445IN5CUCHEBI:28631XMIIGOLPHOKFCH-UHFFFAOYSA-Nhydrocinnamate3PP3-PHENYLPROPIONIC ACID3-Phenyl-propionic acidHCIbeta-phenylpropionateHydrozimtsaeureDihydrocinnamateBenzenepropionateHyrocinnamic acidb-Phenylpropionatew-Phenylpropanoate1ahx1tog1toi1toj3-phenylpropanoicacid3-Phenylpropionsaeureomega-Phenylpropanoate3-phenylproionic acidPubChem8185b-Phenylpropionic acidw-Phenylpropanoic acid3-Phenyl-n-propionatebeta-Phenylpropioic acid3-phenyl-propanoic acidomega-Phenylpropanoic acidHydrocinnamic acid (8CI)bmse000675.beta.-Phenylpropanoic acidAC1L18HUSCHEMBL3419ACMC-1AV13DSSTox_CID_27064DSSTox_RID_82080DSSTox_GSID_470644-09-00-01752 (Beilstein Handbook Reference)KSC269K2LAC1Q758WDTXSID2047064CTK1G9525NSC9272ZINC1545643-Phenylpropionic acid, 99%, FGHY-Y1088NSC-92723PP; 3-PHENYLPROPIONIC ACIDTox21_302329ANW-30923BBL011572BDBM50304072HTS001767SBB056662STK286011AKOS000119624BS-3829CS-W019781DB02024EBD2219941Hydrocinnamic acid, analytical standardMCULE-1670073750RP17362RTR-023276TRA0017808TRA0059415NCGC00256189-014CN-1028AJ-13311AK-94756AN-21425BP-21020CAS-501-52-0LS-31175SC-04862ST097541SY001654AB1003457DB-014319ST2410839TL8003324840-EP2272829A2840-EP2275105A1840-EP2277867A2840-EP2284166A1840-EP2287154A1840-EP2289891A2840-EP2292228A1840-EP2292589A1840-EP2292590A2840-EP2295402A2840-EP2295407A1840-EP2295413A1840-EP2295415A1840-EP2295427A1840-EP2295436A1840-EP2298305A1840-EP2298736A1840-EP2298742A1840-EP2298779A1840-EP2301923A1840-EP2301928A1840-EP2305257A1840-EP2305660A1840-EP2305667A2840-EP2305668A1840-EP2305696A2840-EP2305697A2840-EP2305698A2840-EP2305808A1840-EP2308833A2840-EP2308845A2840-EP2308850A1840-EP2308872A1840-EP2308873A1840-EP2308879A1840-EP2311455A1840-EP2311796A1840-EP2311797A1840-EP2311798A1840-EP2311802A1840-EP2311803A1840-EP2311815A1840-EP2311825A1840-EP2311829A1840-EP2311836A1840-EP2314576A1840-EP2314580A1840-EP2314581A1840-EP2314586A1840-EP2316457A1840-EP2316827A1840-EP2316828A1840-EP2316829A1840-EP2371814A1840-EP2374454A1FT-0616346Hydrocinnamic Acid (3-Phenylpropanoic Acid)MFCD00002771 (98%)C05629M-609215228-EP2316832A115228-EP2316833A116418-EP2275401A116418-EP2281563A116418-EP2289890A116418-EP2305646A116418-EP2308868A116418-EP2311842A216418-EP2316459A1I01-2033W-105981Z57127332F2191-0065E76D1F9D-CBB1-4B91-8949-75B4F6F4C4813-Phenylpropionic acid; Benzylacetic acid; Hydrocinnamic acidInChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11
3 化学物理性质
化学和物理性质，例如熔点，分子量等
3.2 实验性质
通过实验确定的特性（有关更多信息，另请参见“安全和危害特性”部分）
| 属性名称 | 属性值 |
|---|---|
| 物理描述 | Solid |
| 沸点 | 279.8PhysProp 279.8°C |
| 熔点 | 107PhysProp 107.0°C 45-48°C |
| 溶解度 | 5900YALKOWSKY,SH & DANNENFELSER,RM (1992) 0.04 MYALKOWSKY,SH & DANNENFELSER,RM (1992) 5.9 mg/mL |
| 饱和蒸汽压 | 0.00 mmHg |
| 辛醇/水分配系数 | 1.84HANSCH,C ET AL. (1995) 1.84 (LogP)HANSCH,C ET AL. (1995) 1.84HANSCH,C ET AL. (1995) |
| Kovats保留指数 | 1329 1366.5 2635 |
4 光谱信息
化合物的光谱数据
4.1 一维核磁共振谱
一维核磁光谱数据或链接。
| 一维核磁共振谱 |
1D NMR Spectrum 1530 - HMDB HMDB0000764 NMRShiftDB Link |
| 核磁共振氢谱 | Hydrogen-1 NMR (also Proton NMR) is the application of nuclear magnetic resonance in NMR spectroscopy with respect to hydrogen-1 nuclei within the molecules of a substance, in order to determine the structure of its molecules. |
| 仪器名称 | Varian A-60 |
| 样品来源 | EASTMAN ORGANIC CHEMICALS, ROCHESTER, NEW YORK |
| Catalog Number | 148 |
| 版权 | Copyright © 2009-2018 Bio-Rad Laboratories, Inc. All Rights Reserved. |
| 缩略图 |  |
| 13C核磁谱 | Carbon-13 NMR (13C NMR or CMR) is the application of nuclear magnetic resonance (NMR) spectroscopy to carbon isotope 13. |
| 样品来源 | Research Organic/Inorganic Chemical Corporation, Belleville, New Jersey |
| 版权 | Copyright © 1980, 1981-2018 Bio-Rad Laboratories, Inc. All Rights Reserved. |
| 缩略图 | |
| 版权 | Copyright © 2016 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| 缩略图 | |
| 版权 | Copyright © 2016 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| 缩略图 | |
4.2 质谱
质谱法（MS或质谱）是一种通过将母体化合物离子化和裂解为较小组分来确定分子结构的技术。
| 气相色谱质谱 |
GC-MS Spectrum 644 - HMDB HMDB0000764 GC-MS Spectrum 1113 - HMDB HMDB0000764 GC-MS Spectrum 5688 - HMDB HMDB0000764 GC-MS Spectrum 28257 - HMDB HMDB0000764 GC-MS Spectrum 28435 - HMDB HMDB0000764 GC-MS Spectrum 28436 - HMDB HMDB0000764 GC-MS Spectrum 29482 - HMDB HMDB0000764 GC-MS Spectrum 29676 - HMDB HMDB0000764 GC-MS Spectrum 30034 - HMDB HMDB0000764 GC-MS Spectrum 30571 - HMDB HMDB0000764 GC-MS Spectrum 31224 - HMDB HMDB0000764 GC-MS Spectrum 31825 - HMDB HMDB0000764 GC-MS Spectrum 37751 - HMDB HMDB0000764 |
Data from GC-MS experiments. |
| MoNA ID | FiehnHILIC000422 |
| 质谱类别 | Experimental |
| 质谱类型 | Chromatography identified as LC-MS |
| 质谱级别 | MS2 |
| Precursor Type | [M+H]+ |
| precursor m/z | 151.0793 |
| 仪器 | Thermo Q Exactive HF |
| 仪器类型 | LC-ESI-QFT |
| 电离模式 | positive |
| Collision Energy | HCD (NCE 20-30-40%) |
| Splash | splash10-000i-9600000000-5ac21cfc3ded43b163b9 |
| 缩略图 | |
| 提交者 | Megan Showalter, University of California, Davis |
| MoNA ID | FiehnHILIC001253 |
| 质谱类别 | Experimental |
| 质谱类型 | Chromatography identified as LC-MS |
| 质谱级别 | MS2 |
| Precursor Type | [M-H]- |
| precursor m/z | 149.0638 |
| 仪器 | Thermo Q Exactive HF |
| 仪器类型 | LC-ESI-QFT |
| 电离模式 | negative |
| Collision Energy | HCD (NCE 20-30-40%) |
| Splash | splash10-0a4i-1900000000-d3f9089c10d47ce2de55 |
| 缩略图 | |
| 提交者 | Megan Showalter, University of California, Davis |
| MoNA ID | FiehnHILIC002754 |
| 质谱类别 | Experimental |
| 质谱类型 | Chromatography identified as LC-MS |
| 质谱级别 | MS2 |
| Precursor Type | [M-H]- |
| precursor m/z | 149.0601 |
| 仪器 | SCIEX TripleTOF 6600 |
| 仪器类型 | LC-ESI-QTOF |
| 电离模式 | negative |
| Collision Energy | 35 eV |
| Splash | splash10-0a4i-0900000000-5d1cbf0e902fef2a674d |
| 缩略图 | |
| 提交者 | Megan Showalter, University of California, Davis |
| MoNA ID | FiehnLib000225 |
| 质谱类别 | Experimental |
| 质谱类型 | Chromatography identified as GC-MS |
| 质谱级别 | MS1 |
| 仪器 | Leco Pegasus IV |
| 仪器类型 | GC-EI-TOF |
| 电离模式 | positive |
| Splash | splash10-0udi-2910000000-b14f8ca2c631d87eb834 |
| 缩略图 | |
| 提交者 | Oliver Fiehn, University of California, Davis |
| MoNA ID | JP006276 |
| 质谱类别 | Experimental |
| 质谱类型 | Chromatography identified as GC-MS |
| 质谱级别 | MS1 |
| 仪器 | HITACHI M-80 |
| 仪器类型 | EI-B |
| 电离模式 | positive |
| Splash | splash10-0udl-9600000000-685b73e7f17a8be64f76 |
| 缩略图 | |
| 提交者 | Kimito Funatsu, Faculty of Engineering, University of Tokyo |
4.3 IR 光谱（红外光谱）
红外（IR）光谱是处理电磁光谱的红外区域的光谱。
| 傅里叶变换红外光谱 | FTIR spectral data |
| 技术 | CAPILLARY CELL: MELT |
| 样品来源 | EASTMAN ORGANIC CHEMICALS, ROCHESTER, NEW YORK |
| 版权 | Copyright © 1980, 1981-2018 Bio-Rad Laboratories, Inc. All Rights Reserved. |
| 缩略图 | |
| 仪器名称 | Bruker Tensor 27 FT-IR |
| 技术 | Film (Dichloromethane) |
| Source of Spectrum | Bio-Rad Laboratories, Inc. |
| 样品来源 | TCI Chemicals India Pvt. Ltd. |
| Catalog Number | H0183 |
| Lot Number | GWD7C-BL |
| 版权 | Copyright © 2016-2018 Bio-Rad Laboratories, Inc. All Rights Reserved. |
| 缩略图 | |
| 仪器名称 | DigiLab FTS-40 |
| 技术 | FTIR |
| 样品来源 | Hoechst AG |
| 版权 | Copyright © 1980, 1981-2018 Bio-Rad Laboratories, Inc. All Rights Reserved. |
| 缩略图 | |
| 技术 | KBr WAFER |
| 样品来源 | EASTMAN ORGANIC CHEMICALS, ROCHESTER, NEW YORK |
| 版权 | Copyright © 1980, 1981-2018 Bio-Rad Laboratories, Inc. All Rights Reserved. |
| 缩略图 | |
| 技术 | CAPILLARY CELL: MELT |
| 样品来源 | EASTMAN ORGANIC CHEMICALS, ROCHESTER, NEW YORK |
| Catalog Number | 148 |
| 版权 | Copyright © 1980, 1981-2018 Bio-Rad Laboratories, Inc. All Rights Reserved. |
| 缩略图 | |
| 衰减全反射傅里叶变换红外光谱 | ATR-IR spectral data |
| 仪器名称 | Bruker Tensor 27 FT-IR |
| 技术 | ATR-Neat (DuraSamplIR II) |
| Source of Spectrum | Bio-Rad Laboratories, Inc. |
| 样品来源 | TCI Chemicals India Pvt. Ltd. |
| Catalog Number | H0183 |
| Lot Number | GWD7C-BL |
| 版权 | Copyright © 2016-2018 Bio-Rad Laboratories, Inc. All Rights Reserved. |
| 缩略图 | |
| 气相红外光谱 | Vapor Phase IR spectral data |
| 仪器名称 | DIGILAB FTS-14 |
| 技术 | Vapor Phase |
| 版权 | Copyright © 1980, 1981-2018 Bio-Rad Laboratories, Inc. All Rights Reserved. |
| 缩略图 | |
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