Home > Compound List > Compound details
33603-63-3 molecular structure
click picture or here to close

(3E)-4-(thiophen-2-yl)but-3-en-2-one

ChemBase ID: 81329
Molecular Formular: C8H8OS
Molecular Mass: 152.21352
Monoisotopic Mass: 152.02958588
SMILES and InChIs

SMILES:
s1c(ccc1)/C=C/C(=O)C
Canonical SMILES:
CC(=O)/C=C/c1cccs1
InChI:
InChI=1S/C8H8OS/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3
InChIKey:
CIMALVIHZVKKPE-UHFFFAOYSA-N

Cite this record

CBID:81329 http://www.chembase.cn/molecule-81329.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-4-(thiophen-2-yl)but-3-en-2-one
4-(thiophen-2-yl)but-3-en-2-one
IUPAC Traditional name
(3E)-4-(thiophen-2-yl)but-3-en-2-one
4-(thiophen-2-yl)but-3-en-2-one
Synonyms
trans-4-(2-Thienyl)-3-buten-2-one
4-(2-thienyl)but-3-en-2-one
1-(2-Thienyl)-1-buten-3-one
4-(2-Thienyl)-3-buten-2-one
反-4-(2-噻吩基)-3-丁烯-2-酮
1-(2-噻吩基)-1-丁烯-3-酮
4-(2-噻吩基)-3-丁烯-2-酮
CAS Number
33603-63-3
99768-07-7
874-83-9
MDL Number
MFCD00053051
PubChem SID
24869139
162068448
24880733
PubChem CID
735949

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.629307  H Acceptors
H Donor LogD (pH = 5.5) 2.3785932 
LogD (pH = 7.4) 2.3785932  Log P 2.3785932 
Molar Refractivity 43.5009 cm3 Polarizability 16.247913 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
22-25°C expand Show data source
24-29 °C(lit.) expand Show data source
25-26 °C(lit.) expand Show data source
Boiling Point
86-88°C/1mm expand Show data source
Density
1.151 g/mL at 25 °C(lit.) 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
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H8OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 456225 external link
Packaging
5 mL in glass bottle
Sigma Aldrich - 574457 external link
Packaging
1 g in glass bottle

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