Basic information
- CAS
4131-74-2- Standard SMILES
COC(=O)CCSCCC(=O)OC- InChIKey
MYWWWNVEZBAKHR-UHFFFAOYSA-N- Molecular formula
- C8H14O4S
- Average molar mass
- 206.26 g/mol
- Monoisotopic mass
- 206.0612801
Names & identifiers
- Preferred name
- 3,3'-Thiobis(methyl propionate)
- IUPAC
- methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate
- English name
- Dimethyl 3,3'-thiodipropanoate
- Molecular formula
- C8H14O4S
- Molecular weight
- 206.26
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
4131-74-2- PubChem CID
- 77781
- DTXSID
DTXSID0027561- ChEMBL
CHEMBL1899866- UNII
- 4QGO9S8DSC
- EC Number
- 223-948-9
- Nikkaji
- J149.683B
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 152
Experimental & physicochemical properties
Collision Cross Section146.5 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0027561]
Physicochemical properties
- Boiling point
- 148 °C18 · 148 °C18 mm Hg(lit.)
- Density
- 1.198 g/mL · 1.198 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.475(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- 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 DataBase Reference
- 4131 · 4131-74-2(CAS DataBase Reference)
- FDA UNII
- 4 QGO9S8DSC · 4QGO9S8DSC
- NIST Chemistry Reference
- 3 · Propanoic acid, 3,3'-thiobis-, dimethyl ester(4131-74-2)
- EPA Substance Registry System
- 3 · Propanoic acid, 3,3'-thiobis-, dimethyl ester (4131-74-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29309090 · 29309090
Safety & regulation
GHS classification
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.
Hazard information
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%)
Regulatory information
Regulatory InformationPropanoic acid, 3,3'-thiobis-, dimethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29309090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanoic acid, 3,3'-thiobis-, 1,1'-dimethyl ester: ACTIVE
Applications
UsesDimethyl 3,3''-thiodipropionate is a useful building block for organic synthesis.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
三门峡奥科化工有限公司0398-3711988 13525866741 · [email protected]
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]
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山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
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湖北鑫源顺医药化工有限公司13971561712, 13995564702, 027-50664929 · [email protected]
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HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
郑州鸿晟医药科技有限公司0371-0371-13526885213 15637198702 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
沧州康瑞医药科技有限公司18632776803
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
中山市迪欣化工有限公司19849939632; 19849939632 · [email protected]
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广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
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南通市苏北化工原料有限公司0513-85290972 18762756250 · [email protected]
Related reactions
3 records
Compound notes
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