Isophorone Oxide
Basic information
- CAS
10276-21-8- Standard SMILES
CC1(C)CC(=O)C2OC2(C)C1- InChIKey
ROTNQFPVXVZSRL-UHFFFAOYSA-N- Molecular formula
- C9H14O2
- Average molar mass
- 154.21 g/mol
- Monoisotopic mass
- 154.09937969
Overview
(±)-Epoxyisophorone has been reported in Nicotiana tabacum with data available.
Names & identifiers
- Preferred name
- Isophorone Oxide
- IUPAC
- 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
- English name
- Isophorone oxide
- Molecular formula
- C9H14O2
- Molecular weight
- 154.21
Names & synonyms
Isophorone oxide4,4,6-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-oneIsophorone epoxide7-Oxabicyclo[4.1.0]heptan-2-one, 4,4,6-trimethyl-2,3-Epoxy-3,5,5-trimethyl-1-cyclohexanoneDTXSID00908032NSC 633672,3-Epoxy-3,5,5-trimethylcyclohexanone4,4,6-TRIMETHYL-7-OXABICYCLO(4.1.0)HEPTAN-2-ONE7-Oxabicyclo(4.1.0)heptan-2-one, 4,4,6-trimethyl-RefChem:149735DTXCID801337119
Show more names
3,5,5-TriMecthyl-2,3-epoxy cyclohexanon)-EpoxyisophoroneIsophoroneOxide>Isophorone oxide 99%Oxidation of Isophorone3,5,5-Trimethyl-2,3-epoxy-1-cyclohexanone
693-050-3ROTNQFPVXVZSRL-UHFFFAOYSA-N10276-21-84,4,5a-trimethylperhydro-1-benzoxiren-2-oneMFCD000854651,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-5-oneCS-0204566EN300-7405450
Database identifiers
- CAS
10276-21-8- PubChem CID
- 25121
- DTXSID
DTXSID00908032- EC Number
- 693-050-3
- Nikkaji
- J113.905C
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 29.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Boiling point
- 75 · 75-76 °C/6 mmHg (lit.)
- Density
- 0.994 g/mL · 0.994 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.453(lit.)
- Flash point
- 182 °F · 182 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- InChI
- 1S/C9H14O2/c1-8(2)4-6(10)7-9(3,5-8)11-7/h7H,4-5H2,1-3H3
- InChIKey
- ROTNQFPVXVZSRL-UHFFFAOYSA-N
- SMILES
- CC1(C)CC(=O)C2OC2(C)C1
- UNSPSC Code
- 12162002 · 12162002
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H227
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 / PGIII
- hs_code
- 29142990
- risk_code
- 20/21/22-40
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 23-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302+H312+H332-H315-H319-H227
- Excepted Quantities
- Non-Hazardous
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P501-P261-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312-P403+P235
Chemistry & industry
Applications
UsesIsophorone oxide could be rearranged to 3,5,5-trimethyl-1,2-cyclohexanedione and 2-formyl-2,4,4-trimethylcyclopentanone with high conversions and selectivities using zeolites and montmorillonite K10 as catalysts.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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Compound notes
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