Propanoic acid, 3-((2-methoxy-2-oxoethyl)thio)-, methyl ester
Completing data — refresh the page later to see the latest
Basic information
- CAS
7400-45-5- Standard SMILES
COC(=O)CCSCC(=O)OC- InChIKey
XNDKLLFGXIEGKL-UHFFFAOYSA-N- Molecular formula
- C7H12O4S
- Average molar mass
- 192.24 g/mol
- Monoisotopic mass
- 192.04562986
Names & identifiers
- Preferred name
- Propanoic acid, 3-((2-methoxy-2-oxoethyl)thio)-, methyl ester
- IUPAC
- methyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoate
- English name
- DIMETHYL 3-THIAADIPATE
- Molecular formula
- C7H12O4S
- Molecular weight
- 192.23
Names & synonyms
7400-45-5Dimethyl 3-thiaadipatePropanoic acid, 3-[(2-methoxy-2-oxoethyl)thio]-, methyl esterEINECS 231-002-1NSC 59279DTXSID6064662Propanoic acid, 3-((2-methoxy-2-oxoethyl)thio)-, methyl esterRefChem:176353DTXCID1047607XNDKLLFGXIEGKL-UHFFFAOYSA-NMethyl 3-((2-methoxy-2-oxoethyl)thio)propanoateMethyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoate
Show more names
TIMTEC-BB SBB007663Methyl 3-((2-methoxy-2-oxoethyl)3-Thiaadipic Acid Dimethyl EsterMETHYL 3-((2-METHOXY-2-OXOETHYL)THIO)PR&METHYL 3-[(2-METHOXY-2-OXOETHYL)THIO]PROPANOATEMETHYL 3-[(METHOXYCARBONYL)-METHYLTHIO]PROPIONATE
Methyl 3-[(2-methoxy-2-oxoethyl)thio]propionateMFCD00043633methyl 3-(2-methoxy-2-oxoethyl)sulfanylpropanoateMethyl 3-(methoxycarbonylmethylthio)propionatemethyl 3-(2-methoxy-2-oxo-ethyl)sulfanylpropanoate3-methoxycarbonylmethylsulfanyl-propionic acid methyl ester3-[(Carboxymethyl)thio]propionic Acid Dimethyl EsterPropanoic acid, 3-(carbomethoxymethylthio)-, methyl ester
Database identifiers
- CAS
7400-45-5- PubChem CID
- 81891
- DTXSID
DTXSID6064662- EC Number
- 231-002-1
- Nikkaji
- J278.809H
Properties
Computed structural propertiesFilling in
- XLogP
- 0.6
- Topological polar surface area
- 77.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Boiling point
- 258 · 258-259 °C(lit.)
- Density
- 1.164 · 1.164±0.06 g/cm3(Predicted)
- bulk density
- 1.154 g/mL · 1.154g/mL
- refractive index
- 20 · n20/D 1.4750(lit.)
- Flash point
- 130 °F · 130 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Dichloromethane
- form
- Oil
- color
- Light Yellow
- InChI
- 1S/C7H12O4S/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3
- InChIKey
- XNDKLLFGXIEGKL-UHFFFAOYSA-N
- SMILES
- COC(=O)CCSCC(=O)OC
- EPA Substance Registry System
- 3 · Propanoic acid, 3-[(2-methoxy-2-oxoethyl)thio]-, methyl ester (7400-45-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Propanoic acid, 3-[(2-methoxy-2-oxoethyl)thio]-, methyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 2930.90.9250
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16-24/25
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanoic acid, 3-[(2-methoxy-2-oxoethyl)thio]-, methyl ester: INACTIVE
Applications
Uses3-[(Carboxymethyl)thio]propionic Acid Dimethyl Ester (cas# 7400-45-5) is a compound useful in organic synthesis.
Upstream & downstream products
Downstream products
Related reactions
15 records
Compound notes
Loading…