Benzyl acetate - analytical standard, ≥99.7%(GC) , CAS No.140-11-4

CAS: 140-11-4 Cat. No.: B109253 Molecular Weight: 150.17 Beilstein Registry Number: 1908121 EC Number: 205-399-7

GRADE & PURITY Analytical standard, ≥99.7%(GC)

Synonyms

Benzyl ethanoate | DTXCID40151 | NCI-C06508 | Tox21_201826 | SCHEMBL43745 | DTXSID0020151 | AMY3828 | BENZYL ACETATE [FCC] | InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H | benzylacetate | Q424223 | Benzyl acetate, >=99%, FCC, FG | Tox21_302841

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzyl ethanoate | DTXCID40151 | NCI-C06508 | Tox21_201826 | SCHEMBL43745 | DTXSID0020151 | AMY3828 | BENZYL ACETATE [FCC] | InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H, 7H2, 1H | benzylacetate | Q424223 | Benzyl acetate, >=99%, FCC, FG | Tox21_302841

Specifications & Purity

analytical standard, ≥99.7%(GC)

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99.7%(GC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)OCC1=CC=CC=C1
• WGK Germany: 1
• RTECS: AF5075000
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.5232
• Flash Point(°F): 203 °F
• Flash Point(°C): 102℃
• Boil Point(°C): 215.5°C
• Melt Point(°C): -51.5°C
• Molecular Weight: 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

References

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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]