monoMethyl adipate (HCID 12328)

Überblick

Monomethyl adipate is a dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has a role as a metabolite and a plasticiser.

Namen und Bezeichner

Bevorzugter Name: monoMethyl adipate
IUPAC: 6-methoxy-6-oxohexanoic acid
Lokaler Name: Methylhydrogenadipat
Englischer Name: Monomethyl adipate
Summenformel: C7H12O4
Molmasse: 160.17

Namen und Synonyme

Monomethyl adipate627-91-86-Methoxy-6-oxohexanoic acidAdipic acid monomethyl esterMethyl hydrogen adipateMethyl hemiadipateHexanedioic acid, monomethyl esterMonomethyl 1,6-hexanedioateAdipic acid, monomethyl esterMethyl 5-carboxypentanoate5-Carbomethoxypentanoic acidHexanedioic acid, 1-methyl ester

Weitere Namen anzeigen

Adipic acid monomethNSC55113NSC-55113METHYL ADIPATEMethyladipinateMONO-METHYL ADIPATE

1-methyl ester Hexanedioic acidDTXSID9044451NSC 9389Methyl hexanedioateNSC 55113Adipic acid, monomethyl ester (8CI)DTXCID702445162S39VHD01

Datenbank-Bezeichner

CAS: 627-91-8
PubChem CID: 12328
DTXSID: DTXSID9044451
ChEMBL: CHEMBL3183809
ChEBI: CHEBI:70855
UNII: 62S39VHD01
EC Number: 211-019-0
Nikkaji: J21.775A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 6
Schwere Atome: 11
Formalladung: 0
Komplexität: 141

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Other Organic Compounds

SpringerMaterials PropertiesBoiling point

Physical Description · 3 Einträge

Liquid

Clear light yellow viscous liquid; mp = 7-9 deg C; [Sigma-Aldrich MSDS]

Solid

Physikochemische Eigenschaften

Schmelzpunkt: 7 · 7-9 °C (lit.)
Siedepunkt: 162 °C/10 · 162 °C/10 mmHg (lit.)
Dichte: 1.081 g/mL · 1.081 g/mL at 25 °C (lit.)
Dampfdruck: 1.48 Pa · 1.48Pa at 25℃
Brechungsindex: 20 · n20/D 1.441(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
Aggregatzustand: Liquid
pka: 4.69 · 4.69±0.10(Predicted)
Farbe: Clear colorless
Wasserlöslichkeit: Not miscible or difficult to mix with water.
BRN: 1766411 · 1766411
InChI: 1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKey: UOBSVARXACCLLH-UHFFFAOYSA-N
SMILES: COC(=O)CCCCC(O)=O
LogP: 0.5 · 0.500 (est)
CAS Datenbank: 627 · 627-91-8(CAS DataBase Reference)
NIST chemische Informationen: Hexanedioic acid, monomethyl ester(627-91-8)
EPA chemische Informationen: Monomethyl adipate (627-91-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 93% (40 of 43) of all reports.

Not Classified

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: Hexanedioic acid, monomethyl ester

Hexanedioic acid, 1-methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic 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)

Status: Active Update: 04-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23780

Hexanedioic acid, monomethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29171290
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36-26
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: 1,000,000 - <5,000,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 Einträge

All Other Basic Organic Chemical Manufacturing

Hexanedioic acid, 1-methyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenMethyl hydrogen adipate is a useful synthetic intermediate. It can be used to prepare 1,3,4-thiadiazole hydroxamic acid derivatives as novel histone deacetylase inhibitors which show potential antitumor activities. It can be also used to synthesize mannose-linked biphenylylacetic acid derivatives as novel inhibitors of selectin-mediated cell adhesion.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

Anbieter50 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: Monomethyl adipate is a dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has a role as a metabolite and a plasticiser.