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3-Heptenoic Acid - ≥90%(GC), high purity , CAS No.29901-85-7
Basic Description
Synonyms
(E)-3-Heptenoic acid | (E)-Hept-3-enoic acid | (3E)-3-Heptenoic acid # | CHEBI:179468 | 3-Heptenoic acid, AldrichCPR | HY-W127443 | beta-heptenoic acid | EINECS 248-876-5 | (3E)-3-Heptenoic acid | BCYXFRMDZWKZSF-SNAWJCMRSA-N | SCHEMBL841088 | (3E)-hept-3-
Specifications & Purity
≥90%(GC)
Storage Temp
Room temperature,Argon charged,Desiccated
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acids and conjugates
Intermediate Tree Nodes
Not available
Direct Parent
Medium-chain fatty acids
Alternative Parents
Unsaturated fatty acids Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Medium-chain fatty acid - Unsaturated fatty acid - Straight chain fatty acid - 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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
External Descriptors
Unsaturated fatty acids
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
(E)-hept-3-enoic acid
INCHI
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h4-5H,2-3,6H2,1H3,(H,8,9)/b5-4+
InChIKey
BCYXFRMDZWKZSF-SNAWJCMRSA-N
Smiles
CCCC=CCC(=O)O
Isomeric SMILES
CCC/C=C/CC(=O)O
Molecular Weight
128.17
Reaxy-Rn
15216335
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15216335&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Air Sensitive
Refractive Index
1.44
Flash Point(°C)
124 °C
Boil Point(°C)
228°C(lit.)
Molecular Weight
128.169 g/mol
XLogP3
1.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
4
Exact Mass
128.084 Da
Monoisotopic Mass
128.084 Da
Topological Polar Surface Area
37.300 Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
105.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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L2307549