Grundinformationen
- Standard-SMILES
COC(=O)CCSCCC(=O)OC- InChIKey
MYWWWNVEZBAKHR-UHFFFAOYSA-N- Summenformel
- C8H14O4S
- Durchschnittliche Molmasse
- 206,26 g/mol
- Monoisotopische Masse
- 206,0612801
Namen und Bezeichner
- Bevorzugter Name
- 3,3'-Thiobis(methyl propionate)
- IUPAC
- methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate
- Lokaler Name
- Dimethyl-3,3'-thiobispropionat
- Englischer Name
- Dimethyl 3,3'-thiodipropanoate
- Summenformel
- C8H14O4S
- Molmasse
- 206.26
Namen und Synonyme
4131-74-2Dimethyl 3,3'-thiodipropionateDimethyl thiodipropionate3,3'-Thiobis(methyl propionate)Propanoic acid, 3,3'-thiobis-, dimethyl esterBis(2-methoxycarbonylethyl)sulfideDTXSID0027561Dimethyl 3,3'-thiobispropionate4QGO9S8DSCThiodipropionic acid dimethyl esterNSC 2244Propionic acid, 3,3'-thiodi-, dimethyl ester
Weitere Namen anzeigen
Dimethyl DithiopropionateDIMETHYL 3 3-THIODIPROPIONATEDimethyl 3,3'-thiodipropanoateDIMETHYL 3,3''-THIODIPROPANOATE
Propanoic acid, 3,3'-thiobis-, 1,1'-dimethyl ester.beta.,.beta.'-Dicarbomethoxydiethyl sulfideNSC-2244EINECS 223-948-9NSC 35224NSC-35224beta,beta'-Dicarbomethoxydiethyl sulfideDTXCID907561
Datenbank-Bezeichner
- CAS
4131-74-2- PubChem CID
- 77781
- DTXSID
DTXSID0027561- ChEMBL
CHEMBL1899866- UNII
- 4QGO9S8DSC
- EC Number
- 223-948-9
- Nikkaji
- J149.683B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 77,9 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 152
Experimentelle und physikochemische Eigenschaften
Collision Cross Section146.5 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0027561]
Physikochemische Eigenschaften
- Siedepunkt
- 148 °C18 · 148 °C18 mm Hg(lit.)
- Dichte
- 1.198 g/mL · 1.198 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.475(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Light yellow
- InChI
- InChI=1S/C8H14O4S/c1-11-7(9)3-5-13-6-4-8(10)12-2/h3-6H2,1-2H3
- InChIKey
- MYWWWNVEZBAKHR-UHFFFAOYSA-N
- SMILES
- S(CCC(OC)=O)CCC(OC)=O
- CAS Datenbank
- 4131 · 4131-74-2(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · Propanoic acid, 3,3'-thiobis-, dimethyl ester(4131-74-2)
- EPA chemische Informationen
- 3 · Propanoic acid, 3,3'-thiobis-, dimethyl ester (4131-74-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 9.7% (12 of 124) of reports.
Warning
H315 (90.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (90.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 124 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 12 of 124 reports by companies.；There is 1 notification provided by 112 of 124 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 InformationPropanoic acid, 3,3'-thiobis-, dimethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (90.3%)；Eye Irrit. 2 (90.3%)
Regulatorische Informationen
Regulatory InformationPropanoic acid, 3,3'-thiobis-, dimethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29309090
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationPropanoic acid, 3,3'-thiobis-, 1,1'-dimethyl ester: ACTIVE
Anwendungen
VerwendenDimethyl 3,3''-thiodipropionate is a useful building block for organic synthesis.
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