Grundinformationen
- Standard-SMILES
COC(=O)CCCC(=O)O- InChIKey
IBMRTYCHDPMBFN-UHFFFAOYSA-N- Summenformel
- C6H10O4
- Durchschnittliche Molmasse
- 146,14 g/mol
- Monoisotopische Masse
- 146,0579088
Überblick
Monomethyl glutaric acid is a dicarboxylic acid monoester that the monomethyl ester of glutaric acid. It has a role as a human urinary metabolite. It is functionally related to a glutaric acid.
Namen und Bezeichner
- Bevorzugter Name
- Monomethyl glutarate
- IUPAC
- 5-methoxy-5-oxopentanoic acid
- Lokaler Name
- Methylhydrogenglutarat
- Englischer Name
- Mono-methyl glutarate
- Summenformel
- C6H10O4
- Molmasse
- 146.14
Namen und Synonyme
1501-27-5Monomethyl glutarateMethyl hydrogen glutarateGlutaric acid, monomethyl ester4-Methoxycarbonylbutanoic acidPENTANEDIOIC ACID, MONOMETHYL ESTER4-(Methoxycarbonyl)butyric acidPentanedioic acid, 1-methyl esterGlutaric acid methyl half esterNSC-938074-Carboxybutanoic acid methyl esterEINECS 216-116-1
Weitere Namen anzeigen
utarateTIMTEC-BB SBB007943METHYL HYDROGEN GLUTMethyl glutarate,monomonomethylglutaricaciMono-methyl glutarateMonomethylGlutarate>Monoethyl pentanedioateMethyl hydrogen glutrate
NSC 93807MONOMETHYL PENTANEDIOATESK94163098GLUTARIC ACID, METHYL ESTERRefChem:819332Glutaric acid, monomethyl ester (8CI)216-116-15-Methoxy-5-oxopentanoic acid
Datenbank-Bezeichner
- CAS
1501-27-5- PubChem CID
- 73917
- DTXSID
DTXSID4044589- ChEMBL
CHEMBL1483438- ChEBI
CHEBI:86396- UNII
- SK94163098
- EC Number
- 216-116-1
- Nikkaji
- J127.893B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,3
- Polarare Oberfläche (TPSA)
- 63,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 130
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesDielectric constant
Melting Point150 - 151 °C
Physical Description
Liquid
Solid
Physikochemische Eigenschaften
- Siedepunkt
- 150 · 150-151 °C/10 mmHg (lit.)
- Dichte
- 1.169 g/mL · 1.169 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.438(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform, Methanol (Slightly)
- Aggregatzustand
- clear liquid
- pka
- 4.62 · 4.62±0.10(Predicted)
- Farbe
- Colorless to Almost colorless
- Wasserlöslichkeit
- Slightly soluble in water.
- BRN
- 1762381 · 1762381
- InChI
- 1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
- InChIKey
- IBMRTYCHDPMBFN-UHFFFAOYSA-N
- SMILES
- COC(=O)CCCC(O)=O
- CAS Datenbank
- 1501 · 1501-27-5(CAS DataBase Reference)
- EPA chemische Informationen
- Pentanedioic acid, monomethyl ester (1501-27-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Pentanedioic acid, 1-methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanedioic acid, 1-methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Pentanedioic acid, monomethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29171900
- risk_code
- 36/38
- safety_code
- 23-24/25
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
U.S. Production2023: 5,000,000 - <10,000,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Pentanedioic acid, 1-methyl ester: ACTIVE
Anwendungen
VerwendenIt is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.
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Ergänzende Hinweise
DefinitionChEBI: A dicarboxylic acid monoester that the monomethyl ester of glutaric acid.
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