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

CAS: 36431-72-8 Cat. No.: T102650 Formula: C₁₃H₂₂O Molecular Weight: 194.31 Beilstein Registry Number: 1424383 EC Number: 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

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

Specifications & Purity

technical grade, ≥90%, mixture of isomers

Storage

Room temperature

Shipped In

Normal

Grade

Technical grade

Purity

≥90%

Names and Identifiers

Pubchem Sid

488183540

Pubchem Sid Url

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

Canonical Smiles

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

Isomeric SMILES

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

WGK Germany

2

PubChem CID

61953

Molecular Weight

194.31

Beilstein

1424383

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Chemical and Physical Properties

• Refractive Index: 1.438
• Flash Point(°F): 149 °F
• Flash Point(°C): 65 °C
• Boil Point(°C): 68-72°C
• Molecular Weight: 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