3-Methylglutaconic anhydride
Basic information
- CAS
67116-19-2- Standard SMILES
CC1=CC(=O)OC(=O)C1- InChIKey
RUMVLFICHAFVGF-UHFFFAOYSA-N- Molecular formula
- C6H6O3
- Average molar mass
- 126.11 g/mol
- Monoisotopic mass
- 126.03169405
Names & identifiers
- Preferred name
- 3-Methylglutaconic anhydride
- IUPAC
- 4-methyl-3H-pyran-2,6-dione
- English name
- 4-methyl-2H-Pyran-2,6(3H)-dione
- Molecular formula
- C6H6O3
- Molecular weight
- 126.11
Names & synonyms
67116-19-22H-Pyran-2,6(3H)-dione, 4-methyl-3-Methylglutaconic anhydrideNSC-1761716-Hydroxy-4-methyl-2-pyroneW1SNI7394HGlutaconic anhydride, 3-methyl-UNII-W1SNI7394H2H-Pyran-2-one, 6-hydroxy-4-methyl-DTXSID603064191,2-Pyrone, 6-hydroxy-4-methyl-NSC-138305
Show more names
NSC 1761713-Methylpent-2-ene-1,5-dioic acid anhydride
RefChem:198372DTXCID602223224-methyl-2H-Pyran-2,6(3H)-dione4-methyl-3H-pyran-2,6-dione4-Methyl-3,6-dihydro-2h-pyran-2,6-dioneMFCD16883105NSC176171SCHEMBL287041
Database identifiers
- CAS
67116-19-2- PubChem CID
- 300810
- DTXSID
DTXSID60306419- UNII
- W1SNI7394H
- EC Number
- 989-651-8
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 190
Physicochemical properties
- Melting point
- 86 °C · 86 °C
- Boiling point
- 249.3 · 249.3±19.0 °C(Predicted)
- Density
- 1.239 · 1.239±0.06 g/cm3(Predicted)
- InChI
- InChI=1S/C6H6O3/c1-4-2-5(7)9-6(8)3-4/h2H,3H2,1H3
- InChIKey
- RUMVLFICHAFVGF-UHFFFAOYSA-N
- SMILES
- C1(=O)OC(=O)C=C(C)C1
- FDA UNII
- 1 SNI7394H · W1SNI7394H
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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