Citral Dimethyl Acetal (cis- and trans- mixture) - ≥90%(GC) , CAS No.7549-37-3

CAS: 7549-37-3 Cat. No.: C153796 Molecular Weight: 198.31 Beilstein Registry Number: 1(4)3570 EC Number: 231-434-0

GRADE & PURITY ≥90%(GC)

Synonyms

2,6-Octadiene, 1,1-dimethoxy-3,7-dimethyl- | 3B1N36AM3A | NCGC00015717-04 | Tox21_301619 | 4-(beta-Methylaminoethyl)catechol | (E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene | 2,6-Octadiene, 1,1-dimethoxy-3,7-dimethyl-, (E)- | DTXSID8044832 | geranial dimet

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 6-Octadiene, 1, 1-dimethoxy-3, 7-dimethyl- | 3B1N36AM3A | NCGC00015717-04 | Tox21_301619 | 4-(beta-Methylaminoethyl)catechol | (E)-1, 1-dimethoxy-3, 7-dimethylocta-2, 6-diene | 2, 6-Octadiene, 1, 1-dimethoxy-3, 7-dimethyl-, (E)- | DTXSID8044832 | geranial dimet

Specifications & Purity

≥90%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥90%(GC)

Names and Identifiers

• Pubchem Sid: 488195380
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195380
• Canonical Smiles: CC(=CCCC(=CC(OC)OC)C)C
• IUPAC Name: (2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene
• InChIKey: ZSKAJFSSXURRGL-PKNBQFBNSA-N
• INCHI: 1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9+
• Isomeric SMILES: CC(=CCC/C(=C/C(OC)OC)/C)C
• RTECS: RG5330000
• Molecular Weight: 198.31
• Beilstein: 1(4)3570
• Reaxy-Rn: 1706336
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1706336&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: Acetals Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic monoterpenoid - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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: 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Refractive Index: 1.45
• Flash Point(°C): 82°C(lit.)
• Boil Point(°C): 103 °C/9 mmHg
• Molecular Weight: 198.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 198.162 Da
• Monoisotopic Mass: 198.162 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 196.000
• 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