Basic information
- CAS
82304-66-3- Standard SMILES
CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)CCC(=O)O2- InChIKey
ZTMZUYHXZPUDRF-UHFFFAOYSA-N- Molecular formula
- C17H24O3
- Average molar mass
- 276.4 g/mol
- Monoisotopic mass
- 276.17254462
Overview
7,9-di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional tert-butyl substituents at positions 7 and 9. It is a lactone, an oxaspiro compound, a cyclic ketone and an enone.
Names & identifiers
- Preferred name
- 7,9-Di-tert-butyl-1-oxaspiro(4.5)deca-6,9-diene-2,8-dione
- IUPAC
- 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
- English name
- 7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione
- Molecular formula
- C17H24O3
- Molecular weight
- 276.37
Names & synonyms
7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione7,9-Di-tert-butyl-1-oxaspiro[4,5]deca-6,9-diene-2,8-dioneCHEBI:88174DTXSID603378841-Oxa-spiro[4.5]deca-6,9-diene-2,8-dione, 7,9-di-tert-butyl-7,9-Di-tert-butyl-1-oxaspiro(4.5)deca-6,9-diene-2,8-dione7,9-ditert-butyl-1-oxaspiro(4.5)deca-6,9-diene-2,8-dione1-Oxa-spiro(4.5)deca-6,9-diene-2,8-dione, 7,9-di-tert-butyl-RefChem:105620DTXCID90288971
Show more names
OxaspiroRapamycin Impurity 35Spirodiclofen Impurity 87,9-Di-tert-butyl-1-oxaspiro[4.5]decα-6,9-diene-2,8-dione7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione - [D71587]
872-478-6ZTMZUYHXZPUDRF-UHFFFAOYSA-N82304-66-3MFCD007335111-Oxaspiro[4.5]deca-6,9-diene-2,8-dione, 7,9-bis(1,1-dimethylethyl)-7,9-Bis(1,1-dimethylethyl)-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione; 7,9-Di-tert-butyl-1-oxaspiro[4,5]deca-6,9-diene-2,8-dione7,9-Di-tert-butyl-1-oxa-spiro[4.5]deca-6,9-diene-2,8-dioneV832M2X5US
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 487
Experimental & physicochemical properties
Chemical ClassesAntioxidant
Physicochemical properties
- Melting point
- 139 · 139-140 °C
- Boiling point
- 426.3 · 426.3±45.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
- solubility
- Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
- form
- Solid
- color
- White to Pale Yellow
- Stability
- Light Sensitive
- InChI
- InChI=1S/C17H24O3/c1-15(2,3)11-9-17(8-7-13(18)20-17)10-12(14(11)19)16(4,5)6/h9-10H,7-8H2,1-6H3
- InChIKey
- ZTMZUYHXZPUDRF-UHFFFAOYSA-N
- SMILES
- O1C2(C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)CCC1=O
- UNSPSC Code
- 41116107 · 41116107
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione is an antioxidant naturally found in aerial parts of Gmelina asiatica Linn (Verbenaceae). It is also found in essential oils of some Stachys species from Mediterranean area. It is an impurity of Irganox 1098 (A697523) used in the food packaging.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
上海策嵘生物科技有限公司[email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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