Decanoic acid-1-¹³C - Moligand™,≥99 atom% 13C,≥99% , CAS No.84600-66-8

CAS: 84600-66-8 Cat. No.: D473976 Formula: CH₃(CH₂)₈¹³CO₂H Molecular Weight: 173.26 EC Number: 693-111-4

GRADE & PURITY Moligand™, ≥99 atom% 13C,≥99%

Synonyms

D78974 | Decanoic acid-1-13C | (113C)decanoic acid | (1-13C)DECANOIC ACID | Capric acid-1-13C | (1??C)decanoic acid | PS-16109 | DTXSID50480550 | Decanoic acid-1-13C, 99 atom % 13C | 1-¹³C-Decanoic Acid | Decanoic Acid-1-¹³C

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

D78974 | Decanoic acid-1-13C | (113C)decanoic acid | (1-13C)DECANOIC ACID | Capric acid-1-13C | (1??C)decanoic acid | PS-16109 | DTXSID50480550 | Decanoic acid-1-13C, 99 atom % 13C | 1-¹³C-Decanoic Acid | Decanoic Acid-1-¹³C

Specifications & Purity

Moligand™,≥99 atom% 13C,≥99%

Storage

Room temperature,Argon charged

Shipped In

Normal

Grade

Moligand™

Purity

≥99 atom% 13C,≥99%

Names and Identifiers

Pubchem Sid

528773670

Canonical Smiles

CCCCCCCCCC(=O)O

IUPAC Name

(113C)decanoic acid

InChIKey

GHVNFZFCNZKVNT-DETAZLGJSA-N

INCHI

1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/i10+1

Isomeric SMILES

CCCCCCCCC[13C](=O)O

Molecular Weight

173.26

Reaxy-Rn

1754556

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754556&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: 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 - 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: 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Flash Point(°F): 230.0 °F - closed cup
• Flash Point(°C): 110.00 °C - closed cup
• Boil Point(°C): 268-270℃ (lit.)
• Melt Point(°C): 30-32℃ (lit.)
• Molecular Weight: 173.260 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 173.15 Da
• Monoisotopic Mass: 173.15 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 110.000
• Isotope Atom Count: 1
• 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