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

• ChemBase ID: 145968
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: CC1CCC2(O1)C(=CCCC2(C)C)C
• Canonical SMILES: CC1CCC2(O1)C(=CCCC2(C)C)C
• InChI: 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
• InChIKey: GYUZHTWCNKINPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene
• IUPAC Traditional name: 2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene
• Synonyms: (±)-Theaspirane; 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene; Theaspirane; 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-ene; (±)-Theaspirane; (±)-茶螺烷; 2,6,10,10-四甲基-1-氧杂螺[4.5]癸-6-烯; 茶香螺烷; (±)-茶螺烷

Database IDs

• CAS Number: 36431-72-8
• EC Number: 253-031-9
• MDL Number: MFCD00085214
• Beilstein Number: 1424383
• PubChem SID: 24889076; 24901878; 162240168
• PubChem CID: 61953
• FEMA ID: 3774
• Council of Europe Number: 10515
• Flavis Number: 13.098

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4502819
• LogD (pH = 7.4): 3.4502819
• Log P: 3.4502819
• Molar Refractivity: 59.9904 cm^3
• Polarizability: 23.684553 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-72 °C/3 mmHg(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 0.931 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438(lit.); n20/D 1.488
• Organoleptic: berry; green; woody; minty; vanilla; wine-like

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Regulation Compliance: EU Regulation 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥85%; ≥90% (GC); 95+%
• Grade: Halal; Kosher; NI; technical
• Empirical Formula (Hill Notation): C13H22O

DETAILS

Sigma Aldrich - W377406

Biochem/physiol Actions
Odor at 1.0%
Taste at 10 ppm
Other Notes
Natural occurrence: Black chokeberry, grape, white wine, raspberry, passion fruit juice and cherimoya.
Packaging
1 kg in aluminum bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in comp drum

Sigma Aldrich - 88298

Packaging
5 mL in glass bottle