Benzyl acetate - 10mM in DMSO , CAS No.140-11-4

CAS: 140-11-4 Cat. No.: B421497 Summenformel: C₉H₁₀O₂ Molekulargewicht: 150.17 Beilstein Registry Number: 1908121 EG-Nummer: 205-399-7

GRADE & PURITY 10mM in DMSO

Synonyms

BENZYL ACETATE|140-11-4|Benzyl ethanoate|Phenylmethyl acetate|Acetic acid benzyl ester|Acetic acid, phenylmethyl ester|Acetic acid, benzyl ester|Phenylmethyl ethanoate|alpha-Acetoxytoluene|benzylacetate|(Acetoxymethyl)benzene|NCI-C06508|Benzylester kyseli

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyme

BENZYL ACETATE | 140-11-4 | Benzyl ethanoate | Phenylmethyl acetate | Acetic acid benzyl ester | Acetic acid, phenylmethyl ester | Acetic acid, benzyl ester | Phenylmethyl ethanoate | alpha-Acetoxytoluene | benzylacetate | (Acetoxymethyl)benzene | NCI-C06508 | Benzylester kyseli

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

• Pubchem Sid: 528769484
• Kanonisches Lächeln: CC(=O)OCC1=CC=CC=C1
• IUPAC Name: benzyl acetate
• InChIKey: QUKGYYKBILRGFE-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
• Isomere SMILES: CC(=O)OCC1=CC=CC=C1
• WGK Deutschland: 1
• RTECS: AF5075000
• Molekulargewicht: 150.17
• Beilstein: 1908121
• Reaxy-Rn: 1908121
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1908121&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• External Descriptors: a small molecule

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Rattus norvegicus (775804 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.5232
• Flammpunkt (°F): 203 °F
• Flammpunkt (°C): 102℃
• Siedepunkt (°C): 215.5°C
• Schmelzpunkt (°C): -51.5°C
• Molekulargewicht: 150.170 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 126.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referenzen

1. Baorong Chen, Xiaodan Wang, Yumeng Zhang, Wenyuan Zhang, Xiaoyang Pang, Shuwen Zhang, Jing Lu, Jiaping Lv.  (2023)  Determination and Risk Assessment of Flavor Components in Flavored Milk.  Foods,  12  (11): (2151).  [PMID:37297397] [10.3390/foods12112151]

2. Jianbing Wu, Wenjun Guo, Yongfeng Wang, Jian Liu, Heng Wang, Zhaozhu Zheng, Xiaoqin Wang, David L. Kaplan.  (2023)  Stabilization and Sustained Release of Fragrances Using Silk-PEG Microspheres.  ACS Biomaterials Science & Engineering,      [PMID:37144723] [10.1021/acsbiomaterials.3c00064]

3. Sijia Zhan, Zhibin Liu, Weiying Su, Chih-Cheng Lin, Li Ni.  (2023)  Role of roasting in the formation of characteristic aroma of wuyi rock tea.  FOOD CONTROL,      [PMID:] [10.1016/j.foodcont.2023.109614]

4. Qirui Tian, Weiqing Zhou, Qiong Cai, Xiaoyun Pan, Guanghui Ma, Guoping Lian.  (2022)  In situ complex coacervation supported by self-coated polydopamine interlayer on uniform-sized essential oils droplet.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:] [10.1016/j.jcis.2022.05.072]

5. Lulu Xu, Jian Liu, Xiu Yun Daphne Ma, Zibiao Li, Chaobin He, Xuehong Lu.  (2021)  Facile anchoring mussel adhesive mimic tentacles on biodegradable polymer cargo carriers via self-assembly for microplastic-free cosmetics.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:34974254] [10.1016/j.jcis.2021.12.141]

6. Qirui Tian, Weiqing Zhou, Qiong Cai, Xiaoyun Pan, Guanghui Ma, Guoping Lian.  (2024)  Bi-layered oil encapsulates formed by polydopamine-supported in situ complex coacervation: Investigation of structure formation and sustained release performance.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2024.133976]

7. Yiming Shen, Zhaoyi Yan, Kai Wang.  (2024)  Cobalt(II) mediated electro-oxidation of toluene and its derivatives.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.150857]

8. Qi Qian, Xin Guo, Lingjie Wu, Jiarong Cui, Huiying Gao, Yajun Yang, Hongxing Xu, Zhongxian Lu, Pingyang Zhu.  (2024)  Molecular Characterization of Plant Volatile Compound Interactions with Cnaphalocrocis medinalis Odorant-Binding Proteins.  Plants-Basel,  13  (4): (479).  [PMID:38498446] [10.3390/plants13040479]

9. Bochuan Lin, Jing Wang, Jiansheng Zha, Kuan Chang.  (2025)  Development of green solubilizer based on acidic sophorolipid.  JOURNAL OF SURFACTANTS AND DETERGENTS,      [PMID:] [10.1002/jsde.12841]

10. Yanyan Cao, Meng Tao, Anan Xu, Zheng Tu, Shanshan Wang, Qinyan Yu, Sixu Li, Zhengquan Liu.  (2025)  Mechanisms of sweetness enhancement by sweet aroma compounds in black tea: More than just cross-modal interactions.  FOOD CHEMISTRY,      [PMID:41455331] [10.1016/j.foodchem.2025.147668]

11. Yu Guofeng, Gao Yuan, Feng Yuan, Qin Yanchong, Li Tianxiao, Xu Chunping, Jia Xuewei, Gao Mingqi.  (2026)  Key aroma compounds in Chimonanthus praecox: molecular simulation screening and functional packaging application.  FOOD SCIENCE AND BIOTECHNOLOGY,      [PMID:] [10.1007/s10068-026-02269-8]