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

CAS: 36431-72-8 Cat. No.: T102650 Peso molecular: 194.31 Beilstein Registry Number: 1424383 Número EC: 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

Sinónimos

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

Especificaciones y pureza

technical grade, ≥90%, mixture of isomers

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Technical grade

Pureza

≥90%

Nombres e identificadores

• Pubchem Sid: 488183540
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183540
• Sonrisas canónicas: 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
• Isómeros SMILES: CC1CCC2(O1)C(=CCCC2(C)C)C
• WGK Alemania: 2
• PubChem CID: 61953
• Peso molecular: 194.31
• Beilstein: 1424383

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Tetrahydrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.438
• Punto de inflamación (°F): 149 °F
• Punto de inflamación (°C): 65 °C
• Punto de ebullición (°C): 68-72°C
• Peso molecular: 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

Referencias

1. Xuewei Jia, Yuan Gao, Hui Xi, Chun Cui, Xiao Yang, Baojiang He, Chunping Xu, Mingqi Gao, Tianxiao Li.  (2025)  A flavor imitation method for Osmanthus aroma based on molecular docking screening and odor activity value analysis.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2025.117697]

2. Xiaoying Li, Chunsheng Liu, Junkai Wu, Kai Su, Xiao Xiao, Libin Zhang, B. Loye Eberhart, Caixia Chen, Fuhang Song.  (2025)  Comprehensive investigation on the dynamic changes of volatile organic compounds in three peach cultivars during fruit development.  FOOD RESEARCH INTERNATIONAL,      [PMID:40022387] [10.1016/j.foodres.2025.115866]

3. Wenyi Duan, Zhenyu Yao, Chengkui Qiao, Junren Meng, Shihang Sun, Lei Pan, Liang Niu, Guochao Cui, Zhiqiang Wang, Wenfang Zeng.  (2025)  Combined volatile metabolome and transcriptome analysis of 60 peach cultivars provide new insights into the formation of aroma and the identification of associated genes.  Horticultural Plant Journal,      [PMID:] [10.1016/j.hpj.2024.12.005]

4. Xiaoying Li, Gang Li, Haijing Wang, Chunsheng Liu, Chunrui Rong, Fuhang Song, Caixia Chen, Junkai Wu.  (2025)  Characterization of volatile flavor profiles in three peach cultivars during postharvest storage at various temperatures using HS-SPME-GC–MS.  Food Chemistry-X,      [PMID:40497035] [10.1016/j.fochx.2025.102554]

5. Hongyu Chen, Ronggang Jiang, Huimin An, Hao Xu, Xingchang Ou, Kuofei Wang, Yuan Chen, Youcang Jiang, Shi Li, Jianan Huang, Zhonghua Liu.  (2026)  Characterization of key odor-active volatiles in jasmine green tea by sensomics and chemometrics.  Food Chemistry-X,      [PMID:41799623] [10.1016/j.fochx.2026.103695]