Ocimene(mixture of isomers) - ≥90%, stabilized with TBC , CAS No.13877-91-3

CAS: 13877-91-3 Cat. No.: O117519 Molecular Weight: 136.23 Beilstein Registry Number: 1736172 EC Number: 237-641-2

GRADE & PURITY ≥90%, stabilized with TBC

Synonyms

DSSTox_CID_27051 | FT-0605370 | DSSTox_GSID_47051 | NCGC00256046-01 | 3,7-Dimethylocta-1,3,6-triene | AKOS024319240 | beta-Ocimene | CHEBI:10436 | 1,3,6-Octatriene, 3,7-dimethyl-; ?-Ocimene (6CI); 3,7-Dimethyl-1,3,6-octatriene | DSSTox_RID_82069 | 3,7-Dim

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DSSTox_CID_27051 | FT-0605370 | DSSTox_GSID_47051 | NCGC00256046-01 | 3, 7-Dimethylocta-1, 3, 6-triene | AKOS024319240 | beta-Ocimene | CHEBI:10436 | 1, 3, 6-Octatriene, 3, 7-dimethyl-; ?-Ocimene (6CI); 3, 7-Dimethyl-1, 3, 6-octatriene | DSSTox_RID_82069 | 3, 7-Dim

Specifications & Purity

≥90%, stabilized with TBC

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 488182504
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182504
• Canonical Smiles: CC(=CCC=C(C)C=C)C
• IUPAC Name: 3,7-dimethylocta-1,3,6-triene
• InChIKey: IHPKGUQCSIINRJ-UHFFFAOYSA-N
• INCHI: 1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3
• Isomeric SMILES: CC(=CCC=C(C)C=C)C
• WGK Germany: 3
• Molecular Weight: 136.23
• Beilstein: 1736172
• Reaxy-Rn: 1736172
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1736172&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: Branched unsaturated hydrocarbons Alkatrienes Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic monoterpenoid - Branched unsaturated hydrocarbon - Alkatriene - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Acyclic olefin - Hydrocarbon - 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: a monoterpenoid

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: 1.485
• Flash Point(°F): 132.8 °F
• Flash Point(°C): 56 °C
• Boil Point(°C): 65-66 °C/13 mmHg
• Molecular Weight: 136.230 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 136.125 Da
• Monoisotopic Mass: 136.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 155.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

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