Theaspirane - technical grade, ≥90%, mixture of isomers , CAS No.36431-72-8

CAS: 36431-72-8 Cat. No.: T102650 Formule: C₁₃H₂₂O Poids moléculaire: 194.31 Beilstein Registry Number: 1424383 Numéro CE: 253-031-9 PubChem CID: 61953

GRADE & PURITY Technical grade, ≥90%, mixture of isomers

Synonyms

Theaspirane B | FEMA 3774 | 7371A7GT6E | Theaspirane A | 1-Oxaspiro-2,6,10,10-tetramethyl(4.5)dec-6-ene | 6,9-Epoxy-4-megastigmene | GYUZHTWCNKINPY-UHFFFAOYSA-N | (+/-)-Theaspirane | 1-Oxaspiro[4.5]dec-6-ene, 2,6,10,10-tetramethyl- | Theaspirane | CAS-364

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

Theaspirane B | FEMA 3774 | 7371A7GT6E | Theaspirane A | 1-Oxaspiro-2,6,10,10-tetramethyl(4.5)dec-6-ene | 6,9-Epoxy-4-megastigmene | GYUZHTWCNKINPY-UHFFFAOYSA-N | (+/-)-Theaspirane | 1-Oxaspiro[4.5]dec-6-ene, 2,6,10,10-tetramethyl- | Theaspirane | CAS-364

Spécifications et pureté

technical grade, ≥90%, mixture of isomers

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Technical grade

Pureté

≥90%

Noms et identifiants

Pubchem Sid

488183540

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183540

Sourires canoniques

CC1CCC2(O1)C(=CCCC2(C)C)C

IUPAC Name

2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-ene

InChIKey

GYUZHTWCNKINPY-UHFFFAOYSA-N

INCHI

1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3

Isomères SMILES

CC1CCC2(O1)C(=CCCC2(C)C)C

WGK Allemagne

2

PubChem CID

61953

Poids moléculaire

194.31

Beilstein

1424383

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Tetrahydrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Tetrahydrofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydrofurans
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
• 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.438
• Point d'éclair (°F): 149 °F
• Point d'éclair (°C): 65 °C
• Point d'ébullition (°C): 68-72°C
• Poids moléculaire: 194.310 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 194.167 Da
• Monoisotopic Mass: 194.167 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 264.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1