3-Heptenoic Acid - ≥90%(GC) , CAS No.29901-85-7

CAS: 29901-85-7 Cat. No.: H303362 Molecular Weight: 128.17 EC Number: 249-943-1

GRADE & PURITY ≥90%(GC)

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-

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

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

Room temperature, Argon charged, Desiccated

Shipped In

Normal

Purity

≥90%(GC)

Names and Identifiers

• Pubchem Sid: 508808834
• Canonical Smiles: CCCC=CCC(=O)O
• IUPAC Name: (E)-hept-3-enoic acid
• InChIKey: BCYXFRMDZWKZSF-SNAWJCMRSA-N
• INCHI: 1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h4-5H,2-3,6H2,1H3,(H,8,9)/b5-4+
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• 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.

DOI: 10.1186/s13321-016-0174-y

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