Geranylacetone - ≥98%, mixture of cis and trans , CAS No.3796-70-1

CAS: 3796-70-1 Cat. No.: G303605 Formula: C₁₃H₂₂O Molecular Weight: 194.31 EC Number: 223-269-8

GRADE & PURITY ≥98%, mixture of cis and trans

Synonyms

(E)-6,10-Dimethyl-5,9-undecadien-2-one | SCHEMBL112855 | A836300 | cis,trans-Geranylacetone | E-geranyl acetone | 6,10-Dimethyl-5(E),9-undecadien-2-one | NCGC00249179-01 | DTXCID901586 | FEMA No. 3542 | 5,9-Undecadien-2-one, 6,10-dimethyl-, (5E)- | Tox21_

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

(E)-6,10-Dimethyl-5,9-undecadien-2-one | SCHEMBL112855 | A836300 | cis,trans-Geranylacetone | E-geranyl acetone | 6,10-Dimethyl-5(E),9-undecadien-2-one | NCGC00249179-01 | DTXCID901586 | FEMA No. 3542 | 5,9-Undecadien-2-one, 6,10-dimethyl-, (5E)- | Tox21_

Specifications & Purity

≥98%, mixture of cis and trans

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504760593

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760593

Canonical Smiles

CC(=CCCC(=CCCC(=O)C)C)C

IUPAC Name

(5E)-6,10-dimethylundeca-5,9-dien-2-one

InChIKey

HNZUNIKWNYHEJJ-FMIVXFBMSA-N

INCHI

1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+

Isomeric SMILES

CC(=CCC/C(=C/CCC(=O)C)/C)C

Alternate CAS

689-67-8

Molecular Weight

194.31

Reaxy-Rn

1757821

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1757821&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyclic monoterpenoids
• Alternative Parents: Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic monoterpenoid - Ketone - 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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
• External Descriptors: Hydrocarbons

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

• Refractive Index: 1.465 - 1.469
• Flash Point(°C): >110ºC
• Boil Point(°C): 254-258ºC
• Molecular Weight: 194.310 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 194.167 Da
• Monoisotopic Mass: 194.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 230.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1