Cyclohexyl Acetate - ≥98%(GC) , CAS No.622-45-7

CAS: 622-45-7 Cat. No.: C153425 Formula: C₈H₁₄O₂ Molecular Weight: 142.2 Beilstein Registry Number: 6(4)36 EC Number: 210-736-6

GRADE & PURITY ≥98%(GC)

Synonyms

FEMA No. 2349 | CYCLOHEXYL ACETATE [FCC] | CYCLOHEXYL ACETATE [HSDB] | UL0RS4H1UE | Cyclohexyl acetate [UN2243] [Flammable liquid] | 6-acetoxycyclohexane | NSC 8772 | Acetic acid, cyclohexyl ester | Cyclohexane acetate | BRN 1906543 | NSC8772 | NSC-8772 |

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

Cyclohexyl acetate is a monocyclic ester that can be used as a flavoring agent and fragrance ingredient.

Specifications

Synonyms

FEMA No. 2349 | CYCLOHEXYL ACETATE [FCC] | CYCLOHEXYL ACETATE [HSDB] | UL0RS4H1UE | Cyclohexyl acetate [UN2243] [Flammable liquid] | 6-acetoxycyclohexane | NSC 8772 | Acetic acid, cyclohexyl ester | Cyclohexane acetate | BRN 1906543 | NSC8772 | NSC-8772 |

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488181563
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181563
• Canonical Smiles: CC(=O)OC1CCCCC1
• IUPAC Name: cyclohexyl acetate
• InChIKey: YYLLIJHXUHJATK-UHFFFAOYSA-N
• INCHI: 1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3
• Isomeric SMILES: CC(=O)OC1CCCCC1
• WGK Germany: 1
• RTECS: AG5075000
• UN Number: 2243
• Packing Group: III
• Molecular Weight: 142.2
• Beilstein: 6(4)36
• Reaxy-Rn: 1906543
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906543&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• External Descriptors: carboxylic ester

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

Chemical and Physical Properties

• Refractive Index: 1.44
• Flash Point(°F): 136.4 °F
• Flash Point(°C): 58 °C
• Boil Point(°C): 172-173°C
• Molecular Weight: 142.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 142.099 Da
• Monoisotopic Mass: 142.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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

1. Kou Zongliang, Sun Guanlun, Ding Qiuyan, Li Hong, Gao Xin, Fan Xiaolei, Ou Xiaoxia, Pan Qinhe.  (2023)  Benzenesulfonic acid-grafted UIO-66 with improved hydrophobicity as a stable Brønsted acid catalyst.  Frontiers of Chemical Science and Engineering,  17  (10): (1389-1398).  [PMID:] [10.1007/s11705-022-2285-5]

2. Qiao Yuan, Yating Gu, Siquan Feng, Xiangen Song, Jiali Mu, Bin Li, Xingju Li, Yutong Cai, Miao Jiang, Li Yan, Jingwei Li, Zheng Jiang, Yingxu Wei, Yunjie Ding.  (2022)  Sulfur-Promoted Hydrocarboxylation of Olefins on Heterogeneous Single-Rh-Site Catalysts.  ACS Catalysis,      [PMID:] [10.1021/acscatal.1c06039]

3. Wenqian Fan, Zhimin Zhao, Xinyu Chen, Yingrui Nie, Zhifei Wang, Yong Jiang.  (2025)  Stable and Controllable Magnetic Functionalization of Polymer Microspheres via Covalent Layer-by-Layer Assembly.  LANGMUIR,      [PMID:40445872] [10.1021/acs.langmuir.5c01372]

4. Weijia Pu, Zhihui Li, Binxiong Guang, Yahui Xiao, Yong Liu.  (2025)  Cu-CeOx confined by ordered mesoporous carbon for efficient hydrogenation of cyclohexyl acetate.  APPLIED CATALYSIS A-GENERAL,      [PMID:] [10.1016/j.apcata.2025.120412]

5. Shangpu Zhuang, Yilin Lei, Fan Xue, Tao Wei, Jiahui Chu, Mifen Cui, Zhuxiu Zhang, Ruiping Wei, Jihai Tang, Xu Qiao.  (2025)  Synergistic role of Cu0-Cu+ sites and oxygen vacancies on MOF-derived Cu supported CeO2 for enhancing hydrogenation of cyclohexyl acetate to cyclohexanol.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2025.163840]

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 622-45-7, the molecular formula is C8H14O2, and the molecular weight is 142.2 g/mol. InChIKey YYLLIJHXUHJATK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.