Dibutyl Adipate(DBA) - analytical standard , CAS No.105-99-7

CAS: 105-99-7 Cat. No.: D114130 분자식: C₁₄H₂₆O₄ 분자량: 258.35 EC 번호: 203-350-4

GRADE & PURITY Analytical standard

Synonyms

Di-n-butyl adipate | FT-0621920 | AI3-00671 | Dibutylester kyseliny adipove [Czech] | DTXCID901866 | Adimoll DB | NCGC00253959-01 | NSC 8086 | E75800 | BIDD:ER0276 | Tox21_300166 | 1,4-Butanedicarboxylic acid, di-n-butylester | Cetiol B | CHEBI:34686 | Ex

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

Di-n-butyl adipate | FT-0621920 | AI3-00671 | Dibutylester kyseliny adipove [Czech] | DTXCID901866 | Adimoll DB | NCGC00253959-01 | NSC 8086 | E75800 | BIDD:ER0276 | Tox21_300166 | 1,4-Butanedicarboxylic acid, di-n-butylester | Cetiol B | CHEBI:34686 | Ex

사양 및 순도

analytical standard

보관 조건

Room temperature

배송

Normal

등급

분석 표준물질

이름과 식별자

• Pubchem Sid: 528771589
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528771589
• 정식 스마일: CCCCOC(=O)CCCCC(=O)OCCCC
• IUPAC Name: dibutyl hexanedioate
• InChIKey: XTJFFFGAUHQWII-UHFFFAOYSA-N
• INCHI: 1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
• 이성체 SMILES: CCCCOC(=O)CCCCC(=O)OCCCC
• WGK 독일: 1
• RTECS: AV0900000
• 분자량: 258.35
• Reaxy-Rn: 1790739
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1790739&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• External Descriptors: fatty acid ester

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

화학 및 물리적 특성

• 용해성: Insoluble in water, soluble in alcohol and ether.
• 굴절률: 1.436
• 발화점(°F): 113 °C
• 발화점(°C): 113°C
• 끓는점(°C): 305°C
• 녹는점(°C): -32°C
• 분자량: 258.350 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 258.183 Da
• Monoisotopic Mass: 258.183 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 202.000
• 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