Home > Compound List > Compound details
656-53-1 molecular structure
click picture or here to close

2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate

ChemBase ID: 151089
Molecular Formular: C8H11NO2S
Molecular Mass: 185.24344
Monoisotopic Mass: 185.0510496
SMILES and InChIs

SMILES:
Cc1c(scn1)CCOC(=O)C
Canonical SMILES:
CC(=O)OCCc1scnc1C
InChI:
InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3
InChIKey:
CRTCWNPLKVVXIX-UHFFFAOYSA-N

Cite this record

CBID:151089 http://www.chembase.cn/molecule-151089.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
IUPAC Traditional name
2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
Synonyms
4-Methyl-5-thiazolylethyl acetate
Sulfurol acetate
4-Methyl-5-thiazoleethanol acetate
4-Methyl-5-thiazolylethyl acetate
2-(4-Methylthiazol-5-yl)ethyl acetate
4-甲基-5-(2-乙酰氧乙基)噻唑
乙酸磺酰醇
4-甲基-5-噻唑乙醇乙酸酯
4-甲基-5-(2-乙酰氧乙基)噻唑
CAS Number
656-53-1
EC Number
211-515-7
MDL Number
MFCD00005338
PubChem SID
24858512
24901553
162245247
PubChem CID
61192
FEMA ID
3205
Council of Europe Number
11620
Flavis Number
15.015

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61192 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8579639  LogD (pH = 7.4) 0.858281 
Log P 0.858285  Molar Refractivity 46.4748 cm3
Polarizability 18.04947 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
117-118 °C/6 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.147 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.51(lit.) expand Show data source
Organoleptic
meaty expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
Empirical Formula (Hill Notation)
C8H11NO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 311316 external link
Packaging
25 g in glass bottle
Sigma Aldrich - W320501 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle