3-Methylglutaric anhydride

HCID 77828

Notes Reactions

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Basic information

CAS: 4166-53-4
Standard SMILES: CC1CC(=O)OC(=O)C1
InChIKey: MGICRVTUCPFQQZ-UHFFFAOYSA-N
Molecular formula: C6H8O3
Average molar mass: 128.13 g/mol
Monoisotopic mass: 128.04734412

Names & identifiers

Preferred name: 3-Methylglutaric anhydride
IUPAC: 4-methyloxane-2,6-dione
English name: 3-Methylglutaric anhydride
Molecular formula: C6H8O3
Molecular weight: 128.13

Names & synonyms

3-Methylglutaric anhydride4166-53-4EINECS 224-020-6DTXSID90194487RefChem:504221DTXCID00116978224-020-64-methyloxane-2,6-dione4-Methyldihydro-2H-pyran-2,6(3H)-dioneMFCD00006683.beta.-Methylglutaric anhydrideSCHEMBL287040

Show more names

3-Methyglutaric anhydride3-MethylglutaricAnhydride>BETA-METHYLGLUTARIC ANHYDRIDE3-Methylglutaricanhydride,98%3-Methylglutaric anhydride,97%3-Methylpentanedioic anhydride3-Methylglutaric anhydride 98%

3-Methylglutaric anhydride, 98%BBL027601CS-0152693EN300-66372D792064-methyltetrahydropyran-2,6-dioneFT-06351694-methyl-dihydro-pyran-2

Database identifiers

CAS: 4166-53-4
PubChem CID: 77828
DTXSID: DTXSID90194487
EC Number: 224-020-6
Nikkaji: J224.971E

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 134

Physicochemical properties

Melting point: 42 · 42-46 °C (lit.)
Boiling point: 180 · 180-182 °C/25 mmHg (lit.)
Density: 1.2072 · 1.2072 (rough estimate)
refractive index: 1.4585 · 1.4585 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Crystalline Low Melting Solid
color: White
Sensitive: Moisture Sensitive
BRN: 114457 · 114457
Stability: Moisture Sensitive
InChI: 1S/C6H8O3/c1-4-2-5(7)9-6(8)3-4/h4H,2-3H2,1H3
InChIKey: MGICRVTUCPFQQZ-UHFFFAOYSA-N
SMILES: CC1CC(=O)OC(=O)C1
CAS DataBase Reference: 4166 · 4166-53-4(CAS DataBase Reference)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
F: 10 · 10-21
HS Code: 29171900 · 29171900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 46 reports by companies from 6 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

F: 10-21
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29171900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3-Methylglutaric Anhydride is a reagent used in the synthesis of oxoeicosanoid receptor antagonists which are involved in mediating stimulatory effects on cell types involved in mediating immunity-based inflammatory reactions.