Grundinformationen
- Standard-SMILES
COC(=O)CCCCCCCCC(=O)OC- InChIKey
ALOUNLDAKADEEB-UHFFFAOYSA-N- Summenformel
- C12H22O4
- Durchschnittliche Molmasse
- 230,3 g/mol
- Monoisotopische Masse
- 230,15180918
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:134270Decanedioic Acid Dimethyl EsterDimethyldecanedioateMFCD00008472dimethyl decane-1,10-dioate1,8-Octanedicarboxylic acid, bis-methyl ester
Datenbank-Bezeichner
- CAS
106-79-6- PubChem CID
- 7829
- DTXSID
DTXSID1026740- ChEMBL
CHEMBL3186083- ChEBI
CHEBI:194205- UNII
- G87745M355
- EC Number
- 203-431-4
- Nikkaji
- J3.246H
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
Physical DescriptionWhite solid; mp = 25-28 deg C; [Alfa Aesar MSDS]
Kovats Retention Index
1611；1612；1611；1619；1631；1620；1619；1613；1613；1613；1614；1645；1627；1646；1616；1615；1621.4；1616；1645；1634
1650.5；1649；1650；1647.6；1638；1644.4；279.26
2212；2220；2195
Collision Cross Section159.71 Ų [M+Na]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 29 · 29-31 °C (lit.)
- Siedepunkt
- 158 °C/10 · 158 °C/10 mmHg (lit.)
- Dichte
- 0.988 g/mL · 0.988 g/mL at 25 °C (lit.)
- Dampfdruck
- 0.08 Pa · 0.08Pa at 25℃
- Brechungsindex
- 1.4355 · 1.4355 (estimate)
- Flammpunkt
- 293 °F · 293 °F
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- powder to lump to clear liquid
- Farbe
- White or Colorless to Light yellow
- Wasserlöslichkeit
- Insoluble in water.
- BRN
- 1785523 · 1785523
- Henry's Law Constant
- 1.8 · 1.8×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- Stabilität
- Stable. Incompatible with oxidizing agents, bases. Combustible.
- InChI
- 1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
- InChIKey
- ALOUNLDAKADEEB-UHFFFAOYSA-N
- SMILES
- COC(=O)CCCCCCCCC(=O)OC
- LogP
- 3.38 · 3.38
- CAS Datenbank
- 106 · 106-79-6(CAS DataBase Reference)
- NIST chemische Informationen
- Decanedioic acid, dimethyl ester(106-79-6)
- EPA chemische Informationen
- 1 · Decanedioic acid, 1,10-dimethyl ester (106-79-6)
Sicherheit und Regulatorisches
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]；H412 (10.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
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.；Reported as not meeting GHS hazard criteria per 195 of 218 reports by companies.；There are 3 notifications provided by 23 of 218 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: Decanedioic acid, dimethyl ester
Status: Active Update: 24-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/14977；Status: Active Update: 29-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6007
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%)；Aquatic Chronic 3 (10.1%)
Toxikologische Informationen
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Regulatorische Informationen
Regulatory Information
Chemical: Decanedioic acid, dimethyl ester
Status: Active Update: 24-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/14977；Status: Active Update: 29-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6007
Decanedioic acid, dimethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29171310
- safety_code
- 24/25
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Aquatic Chronic 2Eye Dam. 1
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 -> Polymer Type -> PUR; PVC (soft)
Plastics -> Plasticisers
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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