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3-Methylglutaric Anhydride

CAT: 0572-TRC-M311555-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M311555-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4166-53-4
Synonyms
Dihydro-4-methyl-2H-pyran-2,6(3H)-dione; 3-Methylglutaric Anhydride; 4-Methyltetrahydropyran-2,6-dione; beta-Methylglutaric Anhydride; beta-Methylglutaryl Anhydride;
Hazard Statement
No Data Available
Smiles
COC1C(O)[C@@H](COC(c2ccccc2)(c3ccc(OC)cc3)c4cccc(OC)c4)O[C@H]1N5C=CC(=O)NC5=O
Molecular Formula
C31 H32 N2 O8
Molecular Weight
560.594
InChI
InChI=1S/C31H32N2O8/c1-37-23-14-12-21(13-15-23)31(20-8-5-4-6-9-20,22-10-7-11-24(18-22)38-2)40-19-25-27(35)28(39-3)29(41-25)33-17-16-26(34)32-30(33)36/h4-18,25,27-29,35H,19H2,1-3H3,(H,32,34,36)/t25-,27?,28?,29-,31?/m1/s1
Additionnal Information
IUPAC name: 1-[(2R,5R)-4-hydroxy-3-methoxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3-Methylglutaric anhydride
CAS Number4166-53-4
PubChem CID77828
IUPAC Name4-methyloxane-2,6-dione
Molecular FormulaC6H8O3
Molecular Weight128.13
XLogP0.3
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity134
SMILES
CC1CC(=O)OC(=O)C1
InChI
InChI=1S/C6H8O3/c1-4-2-5(7)9-6(8)3-4/h4H,2-3H2,1H3
InChIKey
MGICRVTUCPFQQZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methylglutaric anhydride
CAS: 4166-53-4
CID: 77828
Formula: C6H8O3
MW: 128.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight128.13
XLogP30.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass128.047344113
Monoisotopic Mass128.047344113
Topological Polar Surface Area43.4 Ų
Heavy Atom Count9
Formal Charge0
Complexity134
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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