4-(6-Hydroxyhexyloxy)benzoic acid - ≥97% , CAS No.83883-25-4

CAS: 83883-25-4 Cat. No.: H347588 Summenformel: C₁₃H₁₈O₄ Molekulargewicht: 238.28 EG-Nummer: 617-498-6

GRADE & PURITY ≥97%

Synonyms

AKOS016003278 | 4-((6-hydroxyhexyl);oxy);benzoic acid | 4-((6-Hydroxyhexyl)oxy)benzoic acid | 4-(6-HYDROXYHEXYLOXY)BENZOIC ACID | 4-(6-Hydroxy-hexyloxy)benzoic acid | 4-(6-Hydroxy-hexyloxy)-benzoic acid | 4-(6-hydroxyhexyloxy)-benzoic acid | H1629 | FT-06

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

AKOS016003278 | 4-((6-hydroxyhexyl);oxy);benzoic acid | 4-((6-Hydroxyhexyl)oxy)benzoic acid | 4-(6-HYDROXYHEXYLOXY)BENZOIC ACID | 4-(6-Hydroxy-hexyloxy)benzoic acid | 4-(6-Hydroxy-hexyloxy)-benzoic acid | 4-(6-hydroxyhexyloxy)-benzoic acid | H1629 | FT-06

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488194491

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194491

Kanonisches Lächeln

C1=CC(=CC=C1C(=O)O)OCCCCCCO

IUPAC Name

4-(6-hydroxyhexoxy)benzoic acid

InChIKey

VVYHWYFUTOHXRH-UHFFFAOYSA-N

INCHI

1S/C13H18O4/c14-9-3-1-2-4-10-17-12-7-5-11(6-8-12)13(15)16/h5-8,14H,1-4,9-10H2,(H,15,16)

Isomere SMILES

C1=CC(=CC=C1C(=O)O)OCCCCCCO

Molekulargewicht

238.28

Reaxy-Rn

4745489

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4745489&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohols
• Alternative Parents: Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - Fatty alcohol - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Ether - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 139°C
• Molekulargewicht: 238.280 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 238.121 Da
• Monoisotopic Mass: 238.121 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 209.000
• 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