Home > Compound List > Compound details
24851-98-7 molecular structure
click picture or here to close

methyl 2-(3-oxo-2-pentylcyclopentyl)acetate

ChemBase ID: 119040
Molecular Formular: C13H22O3
Molecular Mass: 226.31198
Monoisotopic Mass: 226.15689456
SMILES and InChIs

SMILES:
C1(C(C(=O)CC1)CCCCC)CC(=O)OC
Canonical SMILES:
CCCCCC1C(CCC1=O)CC(=O)OC
InChI:
InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3
InChIKey:
KVWWIYGFBYDJQC-UHFFFAOYSA-N

Cite this record

CBID:119040 http://www.chembase.cn/molecule-119040.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
IUPAC Traditional name
methyl dihydrojasmonate
Synonyms
methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
Methyl dihydrojasmonate, mixture of cis and trans
Hedione
Kharismal
Cepionate
Methyl dihydrojasmonate
二氢茉莉酮酸甲酯
CAS Number
24851-98-7
EC Number
246-495-9
MDL Number
MFCD00085362
PubChem SID
162102591
24901528
PubChem CID
102861
24901528
FEMA ID
3408
Wikipedia Title
Methyl_dihydrojasmonate
Council of Europe Number
10785
Flavis Number
9.52

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9221265  LogD (pH = 7.4) 2.9221265 
Log P 2.9221265  Molar Refractivity 62.209 cm3
Polarizability 24.787045 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: insoluble expand Show data source
paraffin: soluble expand Show data source
propylene glycol: soluble expand Show data source
Apperance
Clear to pale yellow oily liquid expand Show data source
Boiling Point
110 °C/0.2 mmHg(lit.) expand Show data source
110°C expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.998 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.459(lit.) expand Show data source
Organoleptic
jasmine; sweet expand Show data source
RTECS
GY2453800 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥96% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Empirical Formula (Hill Notation)
C13H22O3 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W340804 external link
Other Notes
Natural occurrence: Jasmine
Packaging
1 kg in glass bottle
5 kg in steel drum
1 sample in glass bottle
10 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