≥70%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
α,β-Thujone can be used as a chiral synthon in the total synthesis of (+)-β-cyperone and several bicyclo[3.n.1] alkanone systems.
| Pubchem Sid | 504752053 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504752053 |
| Canonical Smiles | CC1C2CC2(CC1=O)C(C)C |
| IUPAC Name | 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one |
| InChIKey | USMNOWBWPHYOEA-UHFFFAOYSA-N |
| INCHI | 1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3 |
| Isomeric SMILES | CC1C2CC2(CC1=O)C(C)C |
| Alternate CAS | 76231-76-0 |
| PubChem CID | 11027 |
| Molecular Weight | 152.24 |
| Beilstein | 7(3)379 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bicyclic monoterpenoids |
| Alternative Parents | Cyclic ketones Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Bicyclic monoterpenoid - Thujane monoterpenoid - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
| External Descriptors | a monoterpenol |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 F2201230 | Certificate of Analysis | Mar 16, 2026 | T162657 |
| K2421584 | Certificate of Analysis | May 07, 2024 | T162657 |
| K2205382 | Certificate of Analysis | Oct 09, 2022 | T162657 |
| F2201227 | Certificate of Analysis | May 14, 2022 | T162657 |
| Refractive Index | 1.455 |
|---|---|
| Specific Rotation[α] | -12.0 to -18.0 deg(neat) |
| Flash Point(°C) | 64 °C |
| Boil Point(°C) | 84-86 °C/17 mmHg |
| Molecular Weight | 152.230 g/mol |
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 152.12 Da |
| Monoisotopic Mass | 152.12 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 207.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Chongshan Yang, Dandan Duan, Chunwang Dong, Chuanxia Li, Guanglin Li, Yunhai Zhou, Yifan Gu, Yachao Liu, Chunjiang Zhao, Daming Dong. (2023) Detection of volatile organic compounds in adulterated tea using Fourier transform infrared spectroscopy and Proton-transfer-reaction mass spectrometry. FOOD CHEMISTRY, [PMID:37182490] [10.1016/j.foodchem.2023.136308] |
