Home > Compound List > Compound details
5497-67-6 molecular structure
click picture or here to close

2,2-dimethylpent-4-enal

ChemBase ID: 150217
Molecular Formular: C7H12O
Molecular Mass: 112.16958
Monoisotopic Mass: 112.088815
SMILES and InChIs

SMILES:
CC(C)(CC=C)C=O
Canonical SMILES:
C=CCC(C=O)(C)C
InChI:
InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3
InChIKey:
DXSDIWHOOOBQTJ-UHFFFAOYSA-N

Cite this record

CBID:150217 http://www.chembase.cn/molecule-150217.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethylpent-4-enal
IUPAC Traditional name
2,2-dimethylpent-4-enal
Synonyms
2,2-Dimethyl-4-pentenal
2,2-二甲基-4-戊烯醛
CAS Number
5497-67-6
MDL Number
MFCD00010699
PubChem SID
24857501
162244378
PubChem CID
79636

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
290971 external link Add to cart Please log in.
Data Source Data ID
PubChem 79636 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0027237  LogD (pH = 7.4) 2.0027237 
Log P 2.0027237  Molar Refractivity 34.6668 cm3
Polarizability 13.459945 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)
Boiling Point
124-125 °C(lit.) expand Show data source
Flash Point
18 °C expand Show data source
64.4 °F expand Show data source
Density
0.825 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4203(lit.) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1989 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-22-36/37/38 expand Show data source
Safety Statements
16-26 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1989 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
90% expand Show data source
Grade
technical grade expand Show data source
Contains
1000 ppm hydroquinone as stabilizer expand Show data source
Linear Formula
H2C=CHCH2C(CH3)2CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 290971 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