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2,2-Dimethylpent-4-ynoic acid - 95%, high purity , CAS No.86101-48-6
Basic Description
Synonyms
F8881-1591 | 2,2-dimethylpent-4-ynoicacid | AKOS006380134 | EN300-125027 | 2,2-dimethylpent-4-ynoic acid | SCHEMBL3047206 | D95067 | FT-0760580 | 2,2-dimethyl-4-pentynoic acid
Specifications & Purity
≥95%
Storage Temp
Store at 2-8°C,Desiccated
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acids and conjugates
Intermediate Tree Nodes
Branched fatty acids
Direct Parent
Methyl-branched fatty acids
Alternative Parents
Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Methyl-branched fatty acid - Unsaturated fatty acid - Acetylide - Monocarboxylic acid or derivatives - Carboxylic acid - 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 methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
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
2,2-dimethylpent-4-ynoic acid
INCHI
InChI=1S/C7H10O2/c1-4-5-7(2,3)6(8)9/h1H,5H2,2-3H3,(H,8,9)
InChIKey
PAIIPYZZHKTSKK-UHFFFAOYSA-N
Smiles
CC(C)(CC#C)C(=O)O
Isomeric SMILES
CC(C)(CC#C)C(=O)O
Molecular Weight
126.15
Reaxy-Rn
6380797
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6380797&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
126.150 g/mol
XLogP3
1.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
126.068 Da
Monoisotopic Mass
126.068 Da
Topological Polar Surface Area
37.300 Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
159.000
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
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