Octyl acetate - ≥98% , CAS No.112-14-1

CAS: 112-14-1 Cat. No.: O102935 Molecular Weight: 172.26 Beilstein Registry Number: 2(4)165 EC Number: 203-939-6

GRADE & PURITY ≥98%

Synonyms

Octyl Acefafe,(S) | Q2173897 | Octyl acetate, >=98%, FCC, FG | Octyl acetate, analytical standard | Caprylyl acetate | octanyl acetate | Acetate C-8 | FEMA 2806 | NSC67348 | Acetic acid octyl ester | FT-0621755 | 1-Octanol acetate | DTXSID8044202 | AKOS01

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Octyl Acefafe, (S) | Q2173897 | Octyl acetate, >=98%, FCC, FG | Octyl acetate, analytical standard | Caprylyl acetate | octanyl acetate | Acetate C-8 | FEMA 2806 | NSC67348 | Acetic acid octyl ester | FT-0621755 | 1-Octanol acetate | DTXSID8044202 | AKOS01

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180709
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180709
• Canonical Smiles: CCCCCCCCOC(=O)C
• IUPAC Name: octyl acetate
• InChIKey: YLYBTZIQSIBWLI-UHFFFAOYSA-N
• INCHI: 1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
• Isomeric SMILES: CCCCCCCCOC(=O)C
• WGK Germany: 2
• RTECS: AJ1400000
• Molecular Weight: 172.26
• Beilstein: 2(4)165
• Reaxy-Rn: 1754554
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754554&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty alcohol esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohol esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohol esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
• External Descriptors: Wax monoesters

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(non-human)

Meloidogyne incognita (862 Activities)

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

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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

Bursaphelenchus xylophilus (372 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water, miscible with alcohols and ethers.
• Refractive Index: 1.419
• Flash Point(°F): 186.8 °F
• Flash Point(°C): 86℃
• Boil Point(°C): 210°C
• Melt Point(°C): -38.5°C
• Molecular Weight: 172.260 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 172.146 Da
• Monoisotopic Mass: 172.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 110.000
• 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. Tian Lan, Chenxu Gao, Quyu Yuan, Jiaqi Wang, Hexin Zhang, Xiangyu Sun, Yushan Lei, Tingting Ma.  (2021)  Analysis of the Aroma Chemical Composition of Commonly Planted Kiwifruit Cultivars in China.  Foods,  10  (7): (1645).  [PMID:34359515] [10.3390/foods10071645]

2. Shuang Gu, Zhenhe Wang, Wei Chen, Jun Wang.  (2021)  Early identification of Aspergillus spp. contamination in milled rice by E-nose combined with chemometrics.  JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE,  101  (10): (4220-4228).  [PMID:33426692] [10.1002/jsfa.11061]

3. Zhenhe Wang, Wei Chen, Shuang Gu, Jun Wang, Yongwei Wang.  (2020)  Discrimination of wood borers infested Platycladus orientalis trunks using quartz crystal microbalance gas sensor array.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2020.127767]

4. Hanqing Liu, Haocheng Fu, Shihui Zhang, Xinyu Zhang, Huimin Yan, Yawei Xu, Yuang Zhang, Yan Kou, Quan Shi.  (2024)  Facile Green Strategy of Fabricating Flexible Phase Change Fibers with High Thermal Energy Capacity.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.4c06960]

5. Liuyang Wang, Yubo Wang, Xiaofang Zhang, Meijuan Fang, Xiangdong Mei, Tao Zhang.  (2025)  Identification of Female Sex Pheromone of a Plant Bug, Polymerus pekinensis Reuter (Hemiptera: Miridae).  Insects,  16  (2): (111).  [PMID:40003741] [10.3390/insects16020111]