Home > Compound List > Compound details
35845-66-0 molecular structure
click picture or here to close

(2E)-1-phenylbut-2-en-1-one

ChemBase ID: 141385
Molecular Formular: C10H10O
Molecular Mass: 146.1858
Monoisotopic Mass: 146.07316494
SMILES and InChIs

SMILES:
C/C=C/C(=O)c1ccccc1
Canonical SMILES:
C/C=C/C(=O)c1ccccc1
InChI:
InChI=1S/C10H10O/c1-2-6-10(11)9-7-4-3-5-8-9/h2-8H,1H3/b6-2+
InChIKey:
FUJZJBCWPIOHHN-QHHAFSJGSA-N

Cite this record

CBID:141385 http://www.chembase.cn/molecule-141385.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-1-phenylbut-2-en-1-one
IUPAC Traditional name
2-buten-1-one, 1-phenyl-
Synonyms
trans-Crotonophenone
trans-1-Phenyl-2-buten-1-one
反式苯基丙烯酮
反式-1-苯基-2-丁烯-1-酮
CAS Number
35845-66-0
MDL Number
MFCD00059386
Beilstein Number
2039624
PubChem SID
162235619
PubChem CID
231934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
688827 external link Add to cart Please log in.
Data Source Data ID
PubChem 231934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.426483  H Acceptors
H Donor LogD (pH = 5.5) 2.6738214 
LogD (pH = 7.4) 2.6738214  Log P 2.6738214 
Molar Refractivity 46.782 cm3 Polarizability 17.531376 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥80% (GC) expand Show data source
80% expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C10H10O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 688827 external link
Packaging
1, 5 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