Home > Compound List > Compound details
1128-08-1 molecular structure
click picture or here to close

3-methyl-2-pentylcyclopent-2-en-1-one

ChemBase ID: 109914
Molecular Formular: C11H18O
Molecular Mass: 166.26002
Monoisotopic Mass: 166.1357652
SMILES and InChIs

SMILES:
CCCCCC1=C(C)CCC1=O
Canonical SMILES:
CCCCCC1=C(C)CCC1=O
InChI:
InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3
InChIKey:
YCIXWYOBMVNGTB-UHFFFAOYSA-N

Cite this record

CBID:109914 http://www.chembase.cn/molecule-109914.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-2-pentylcyclopent-2-en-1-one
IUPAC Traditional name
3-methyl-2-pentylcyclopent-2-en-1-one
Synonyms
3-Methyl-2-n-pentylcyclopent-2-en-1-one
DIHYDROJASMONE
3-Methyl-2-pentyl-2-cyclopenten-1-one
Dihydrojasmone
3-甲基-2-戊基-2-环戊烯-1-酮
二氢茉莉酮
CAS Number
1128-08-1
EC Number
214-434-5
MDL Number
MFCD00036480
Beilstein Number
1906471
PubChem SID
162095778
24901874
24844974
PubChem CID
62378
FEMA ID
3763
Flavis Number
7.14

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4586356  LogD (pH = 7.4) 3.4586356 
Log P 3.4586356  Molar Refractivity 51.7828 cm3
Polarizability 20.105305 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
120-121 °C/12 mmHg(lit.) expand Show data source
120-121°C/12mm expand Show data source
Flash Point
121°C(250°F) expand Show data source
204.8 °F expand Show data source
96 °C expand Show data source
Density
0.91 expand Show data source
0.916 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.479 expand Show data source
n20/D 1.479(lit.) expand Show data source
n20/D 1.481 expand Show data source
Organoleptic
green; fruity; floral expand Show data source
RTECS
GY7302000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H303 expand Show data source
GHS Precautionary statements
P312 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98.0% (GC) expand Show data source
97% expand Show data source
Grade
analytical standard, for terpene analysis expand Show data source
Halal expand Show data source
Kosher expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)4C5H4(CH3)(=O) expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213019 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W376302 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