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Linalyl Propionate - 95%, high purity , CAS No.144-39-8
Basic Description
Synonyms
Tox21_302590 | 1, 3,7-dimethyl-, propionate | BBL028020 | CAS-144-39-8 | DTXCID9027574 | FEMA No. 2645 | Linalyl n-propionate | 1,5-Dimethyl-1-vinyl-4-hexenyl propionate | Linalyl propanoate | Propionic acid, linalyl ester (6CI) | DTXSID1047574 | UNII-BI8
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Monoterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Acyclic monoterpenoids
Alternative Parents
Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Acyclic monoterpenoid - 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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
External Descriptors
Not available
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.
Names and Identifiers
IUPAC Name
3,7-dimethylocta-1,6-dien-3-yl propanoate
INCHI
InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
InChIKey
WAQIIHCCEMGYKP-UHFFFAOYSA-N
Smiles
CCC(=O)OC(C)(CCC=C(C)C)C=C
Isomeric SMILES
CCC(=O)OC(C)(CCC=C(C)C)C=C
RTECS
RG5927903
Molecular Weight
210.32
Reaxy-Rn
1709494
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1709494&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.45
Flash Point(°F)
97°C(lit.)
Flash Point(°C)
97°C(lit.)
Boil Point(°C)
122°C/19mmHg(lit.)
Molecular Weight
210.310 g/mol
XLogP3
3.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
7
Exact Mass
210.162 Da
Monoisotopic Mass
210.162 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
249.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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A2404736