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16630-66-3 molecular structure
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methyl 2-(methylsulfanyl)acetate

ChemBase ID: 92674
Molecular Formular: C4H8O2S
Molecular Mass: 120.17012
Monoisotopic Mass: 120.0245005
SMILES and InChIs

SMILES:
S(CC(=O)OC)C
Canonical SMILES:
CSCC(=O)OC
InChI:
InChI=1S/C4H8O2S/c1-6-4(5)3-7-2/h3H2,1-2H3
InChIKey:
HZYCAKGEXXKCDM-UHFFFAOYSA-N

Cite this record

CBID:92674 http://www.chembase.cn/molecule-92674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(methylsulfanyl)acetate
IUPAC Traditional name
methyl 2-(methylsulfanyl)acetate
Synonyms
methyl 2-(methylsulfanyl)acetate
Methyl (methylmercapto)acetate
Methyl S-methylthioglycolate
Methyl (methylthio)acetate
Methyl (methylthio)acetate
Methyl S-methylthioglycolate
(甲硫基)乙酸甲酯
(甲硫基)醋酸甲酯
甲基硫代乙酸甲酯
CAS Number
16630-66-3
EC Number
240-683-4
MDL Number
MFCD00039809
Beilstein Number
1902431
PubChem SID
24862079
24901968
24885911
162079372
PubChem CID
85522
FEMA ID
4003
Flavis Number
12.146

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.536123  LogD (pH = 7.4) 0.536123 
Log P 0.536123  Molar Refractivity 29.893 cm3
Polarizability 11.956645 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
49-51 °C/12 mmHg(lit.) expand Show data source
49-51°C/12mm expand Show data source
Flash Point
136.4 °F expand Show data source
140 °F expand Show data source
58 °C expand Show data source
60 °C expand Show data source
60°C expand Show data source
Density
1.11 expand Show data source
1.11 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.465 expand Show data source
n20/D 1.4650(lit.) expand Show data source
Hydrophobicity(logP)
0.518 expand Show data source
Storage Warning
Flammable/Irritant/Keep Cold expand Show data source
UN Number
3272 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 3272 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3SCH2COOCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 359440 external link
Packaging
10, 50 mL in glass bottle
Sigma Aldrich - W400300 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle
Sigma Aldrich - 69340 external link
Caution
may discolor to yellow-green on storage

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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