Hexanoic acid - analytical standard , CAS No.142-62-1

CAS: 142-62-1 Cat. No.: H103632 Summenformel: C₆H₁₂O₂ Molekulargewicht: 116.16 Beilstein Registry Number: 773837 EG-Nummer: 205-550-7

QUALITÄT & REINHEIT Analytical standard

Synonyms

Hexanoic|HEXANOIC ACID [FCC]|n-hexylate|methyl 5-pentanoic acid|Hexylic acid|butylacetate|HEXANOIC ACID (CAPROIC ACID)|CAPROIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]|Caproic acid [UN2829] [Corrosive]|n-Hexylic acid|CH3-[CH2]4-COOH|n-caproate|1-pentanecarboxylate|n-hexoate|CH3-(CH2)4-COOH|Kyselina kapronova [Czech]|Hexanoic acid (natural)|n-C5H11COOH|1-PENTANE CARBOXYLIC ACID|1-Pentanecarboxylic acid|Pentane-1-carboxylic acid|Pentiformic acid|hexansäure|2-Butylacetic acid|Caproic Acid,(S)|1-hexanoate|Butylacetic acid|capronate|Capronic acid|n-Hexanoic acid|Hexoic acid|CAPROIC ACID [INCI]|CAPROIC ACID (CONSTITUENT OF SAW PALMETTO)|Kyselina kapronova|FA 6:0|n-Caproic acid|Acid C6|fatty acid 6:0|CAPROIC ACID [HSDB]|HEXANOIC ACID|pentylformate|C6:0|Caproic acid|FA(6:0)|1-Hexanoic acid|Hexanoic acid Caproic acid|Hexanoic-2,2-d2 acid|n-Hexoic acid|ethyl 4-butanoic acid|Hexacid 698|hexylate|N-CAPROIC ACID [MI]|Pentanecarboxylic acid

Storage

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Spezifikationen

Synonyme

Hexanoic | HEXANOIC ACID [FCC] | n-hexylate | methyl 5-pentanoic acid | Hexylic acid | butylacetate | HEXANOIC ACID (CAPROIC ACID) | CAPROIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC] | Caproic acid [UN2829] [Corrosive] | n-Hexylic acid | CH3-[CH2]4-COOH | n-caproate | 1-pentanecarboxylate | n-hexoate | CH3-(CH2)4-COOH | Kyselina kapronov Show more

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Verschickt in

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Note

Analytischer Standard

Namen und Kennungen

Pubchem Sid

508813814

Kanonisches Lächeln

CCCCCC(=O)O

IUPAC Name

hexanoic acid

InChIKey

FUZZWVXGSFPDMH-UHFFFAOYSA-N

INCHI

1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

Isomere SMILES

CCCCCC(=O)O

WGK Deutschland

1

RTECS

MO5250000

UN-Nummer

2829

Verpackungsgruppe

III

Molekulargewicht

116.16

Beilstein

773837

Reaxy-Rn

773837

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=773837&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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: Straight chain 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

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HCT-116 (91556 Activities)

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POLK Tbio DNA polymerase kappa (8653 Activities)

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POLL Tbio DNA polymerase lambda (184 Activities)

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UGT1A10 Tbio UDP-glucuronosyltransferase 1-10 (257 Activities)

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RAW264.7 (28094 Activities)

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S49 (59 Activities)

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Slc22a6 Solute carrier family 22 member 6 (141 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture sensitive.
• Brechungsindex: 1.415-1.418
• Flammpunkt (°F): 219.2℉
• Flammpunkt (°C): 104℃
• Siedepunkt (°C): 202-203°C
• Schmelzpunkt (°C): -3°C
• Molekulargewicht: 116.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 68.900
• 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