Citronellyl formate - ≥92% , CAS No.105-85-1

CAS: 105-85-1 Cat. No.: C165689 分子式: C₁₁H₂₀O₂ 分子量: 184.28 EC番号: 203-338-9

グレード＆純度 ≥92%

Synonyms

6-Octen-1-ol,7-dimethyl-, formate | F88176 | EINECS 300-078-9 | W-109390 | 2, 6-Dimethyl-2-octen-8-yl formate | BRN 1723215 | EINECS 300-075-2 | Citronelyl formate | UNII-7B1MY2BRDK | 3,7-Dimethyl-6-octen-1-yl methanoate | 3,7-dimethyloct-6-en-1-yl format

Storage

Room temperature

Shipped In

Normal

仕様

同義語

6-Octen-1-ol,7-dimethyl-, formate | F88176 | EINECS 300-078-9 | W-109390 | 2, 6-Dimethyl-2-octen-8-yl formate | BRN 1723215 | EINECS 300-075-2 | Citronelyl formate | UNII-7B1MY2BRDK | 3,7-Dimethyl-6-octen-1-yl methanoate | 3,7-dimethyloct-6-en-1-yl format

仕様と純度

≥92%

保管条件

Room temperature

入荷

Normal

純度

≥92%

名前と識別子

パブケム・シド

504751452

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504751452

カノニカル・スマイル

CC(CCC=C(C)C)CCOC=O

IUPAC Name

3,7-dimethyloct-6-enyl formate

InChIKey

DZNVIZQPWLDQHI-UHFFFAOYSA-N

INCHI

1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3

異性体SMILES

CC(CCC=C(C)C)CCOC=O

分子量

184.28

Reaxy-Rn

1723215

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1723215&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty alcohol esters

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

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

化学的性質と物理的性質

• 屈折率: 1.446
• 沸点（°C）: 235 °C
• 分子量: 184.270 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 184.146 Da
• Monoisotopic Mass: 184.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 157.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1