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Octyl acetate - 98%, high purity , CAS No.112-14-1
Basic Description
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%
Shipped In
Normal
Taxonomic Classification
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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488180709
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488180709
IUPAC Name
octyl acetate
INCHI
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChIKey
YLYBTZIQSIBWLI-UHFFFAOYSA-N
Smiles
CCCCCCCCOC(=O)C
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
Citations of This Product
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).
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).
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,
309
(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,
13
(1):
(267-275).
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).
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5 Citations
G2415759