Home > Compound List > Compound details
26828-48-8 molecular structure
click picture or here to close

2-methyl-2-(prop-2-en-1-yl)cyclopentane-1,3-dione

ChemBase ID: 148985
Molecular Formular: C9H12O2
Molecular Mass: 152.19038
Monoisotopic Mass: 152.08372962
SMILES and InChIs

SMILES:
CC1(C(=O)CCC1=O)CC=C
Canonical SMILES:
C=CCC1(C)C(=O)CCC1=O
InChI:
InChI=1S/C9H12O2/c1-3-6-9(2)7(10)4-5-8(9)11/h3H,1,4-6H2,2H3
InChIKey:
MCOMBKZMVPQQKK-UHFFFAOYSA-N

Cite this record

CBID:148985 http://www.chembase.cn/molecule-148985.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2-(prop-2-en-1-yl)cyclopentane-1,3-dione
IUPAC Traditional name
2-methyl-2-(prop-2-en-1-yl)cyclopentane-1,3-dione
Synonyms
2-Allyl-2-methyl-1,3-cyclopentanedione
2-烯丙基-2-甲基-1,3-环戊二酮
CAS Number
26828-48-8
MDL Number
MFCD00009954
PubChem SID
24856431
162243155
PubChem CID
141324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
271330 external link Add to cart Please log in.
Data Source Data ID
PubChem 141324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.29712  H Acceptors
H Donor LogD (pH = 5.5) 2.0604923 
LogD (pH = 7.4) 2.0604923  Log P 2.0604923 
Molar Refractivity 42.6612 cm3 Polarizability 16.482826 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
61-62 °C/1 mmHg(lit.) expand Show data source
Flash Point
204.8 °F expand Show data source
96 °C expand Show data source
Density
1.026 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.477(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H12O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 271330 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