Dimethyl sebacate
Grundinformationen
- CAS
106-79-6- Standard-SMILES
COC(=O)CCCCCCCCC(=O)OC- InChIKey
ALOUNLDAKADEEB-UHFFFAOYSA-N- Summenformel
- C12H22O4
- Durchschnittliche Molmasse
- 230,3 g/mol
- Monoisotopische Masse
- 230,15180918
Überblick
Dimethyl sebacate is a fatty acid methyl ester that is sebacic acid in which both carboxy groups are replaced by methoxycarbonyl groups. It has a role as a plant metabolite and a plasticiser. It is a fatty acid methyl ester and a diester. It is functionally related to a sebacic acid.
Namen und Bezeichner
- Bevorzugter Name
- Dimethyl sebacate
- IUPAC
- dimethyl decanedioate
- Englischer Name
- Dimethyl sebacate
- Summenformel
- C12H22O4
- Molmasse
- 230.3
Namen und Synonyme
DIMETHYL SEBACATEDimethyl decanedioate106-79-6Methyl sebacateSebacic acid dimethyl esterDecanedioic acid, dimethyl esterSebacic acid, dimethyl esterDimethyl octane-1,8-dicarboxylateDecanedioic acid, 1,10-dimethyl esterDTXSID1026740NSC-9415DTXCID206740
Weitere Namen anzeigen
DimethylsebacaNSC 9415DimethylsebacatDimethyl sebacate,98%Dimethyl Sebacate >1,8-Dimethyl sebacate
G87745M355203-431-4RefChem:134270dimethyl decane-1,10-dioateMFCD00008472Decanedioic Acid Dimethyl EsterDimethyldecanedioate1,8-Octanedicarboxylic acid, bis-methyl ester
Datenbank-Bezeichner
- CAS
106-79-6- PubChem CID
- 7829
- DTXSID
DTXSID1026740- ChEMBL
CHEMBL3186083- ChEBI
CHEBI:194205- UNII
- G87745M355
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3
- Polarare Oberfläche (TPSA)
- 52,6 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 11
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 179
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Esters, Other
Polymers
Plastics -> PUR; PVC (soft)
Plastics -> Plasticisers
SpringerMaterials PropertiesOptical coefficient
PlasticizersPlasticizer
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionWhite solid; mp = 25-28 deg C; [Alfa Aesar MSDS]
Collision Cross Section159.71 Ų [M+Na]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 29 · 29-31 °C (lit.)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 89.4% (195 of 218) of all reports.
Danger
H318 (10.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P354+P338, P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 218 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Decanedioic acid, dimethyl ester
REACH registered substance: Dimethyl sebacate (EC: 203-431-4)
Decanedioic acid, dimethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards Summary
Category members and supporting chemicals demonstrated effects including histopathological changes of the kidney and liver, changes in enzyme activities, lesions of heart, kidney, and liver in repeated-dose oral and dermal studies; Developmental toxicity at or below doses maternally toxic; No effects to gonads; No evidence of mutagenicity; [EPA ChAMP: Screening Level Hazard Characterization: Diesters] May cause serious eye injury; [ECHA REACH Registrations] May cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesEye Dam. 1 (10.1%)
Toxikologische Informationen
Chemie und Industrie
Verwendung und Herstellung
Uses
Used as a plasticizer and to make large scale and fine chemicals and other chemical substances; [ECHA REACH Registrations]
Plastics -> Typical concentration range in plastic materials -> 10.0 - 35.0%
Use Classification
Plastics -> Plasticisers
Plastics -> Polymer Type -> PUR; PVC (soft)
General Manufacturing InformationDecanedioic acid, 1,10-dimethyl ester: ACTIVE
Anwendungen
VerwendenPolytetramethylene sebacate was prepared from dimethyl sebacate. Dimethyl sebacate was used in the biosynthesis of oligomeric sebacates as lubricant oils. Dimethyl sebacate was a convenient starting material for cyclization of N-Succinylglycine dimethyl ester.
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