Basic information
- CAS
23267-57-4- Standard SMILES
CC(=O)C=CC12OC1(C)CCCC2(C)C- InChIKey
ZTJZJYUGOJYHCU-UHFFFAOYSA-N- Molecular formula
- C13H20O2
- Average molar mass
- 208.3 g/mol
- Monoisotopic mass
- 208.14632988
Overview
beta-ionone 5,6-epoxide has been reported in Flavobacterium with data available.
Names & identifiers
- Preferred name
- 5,6-Epoxy-beta-ionone
- IUPAC
- 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one
- English name
- 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-3-buten-2-one
- Molecular formula
- C13H20O2
- Molecular weight
- 208.3
Names & synonyms
5,6-Epoxy-beta-iononeRefChem:9328036340-49-5KAT5VL2Y083-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)-beta-ionone 5,6-epoxideEINECS 245-542-05,6-beta-Ionone epoxide4-(2,2,6-Trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)-3-buten-2-oneDTXSID8051885SCHEMBL17627686
Show more names
β-Ionone epoxideβ-ionone 5,6-epoxideβ-Ionon-5,6-epoxideβ-ionone 5,6-epoxide2,3-Epoxy-β-iononeBETA-IONONEEPOXIDEepoxy-β-ionone,5,6-epoxy-β-iononeVitamin A Impurity 50 (Mixture of E/Z-isomers)
SCHEMBL280166074-(1,2-Epoxy-2,6,6-trimethylcyclohexyl)-3-butenone-2WLZ3135ZTJZJYUGOJYHCU-UHFFFAOYSA-NDB-282879NS00013296Q271597194-(2,6,6-trimethyl-1,2-epoxycyclohexyl)-3-buten-2-one
Database identifiers
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 29.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Boiling point
- 275.1 · 275.1±13.0 °C(Predicted)
- Density
- 1.075 · 1.075±0.06 g/cm3(Predicted)
- FEMA
- 4144 · 4144 | BETA-IONONE EPOXIDE
- FLAVIS Number
- 7.17 · 07.170 | beta-Ionone epoxide
- Odor
- 100 % · at 100.00 %. fruity sweet berry woody violet orris powdery
- Odor Type
- fruity
- JECFA Number
- 1571 · 1571
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 2.21 · 2.21
- Substances Added to Food (formerly EAFUS)
- BETA-IONONE EPOXIDE
- FDA UNII
- 5 VL2Y08 · KAT5VL2Y08
- EPA Substance Registry System
- 3 · 3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)- (23267-57-4)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: 3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-
3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo4.1.0hept-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-: Environment tier I assessment
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-: ACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers16 total
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
浙江雅辰药物科技股份有限公司13674959855 13674959855 · [email protected]
郑州药领医药科技有限公司13526569071 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
上海三牧化工技术有限公司021-38681880 13817889927 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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