Home > Compound List > Compound details
6222-35-1 molecular structure
click picture or here to close

cyclohexyl propanoate

ChemBase ID: 108761
Molecular Formular: C9H16O2
Molecular Mass: 156.22214
Monoisotopic Mass: 156.11502975
SMILES and InChIs

SMILES:
CCC(=O)OC1CCCCC1
Canonical SMILES:
CCC(=O)OC1CCCCC1
InChI:
InChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKey:
MAMMVUWCKMOLSG-UHFFFAOYSA-N

Cite this record

CBID:108761 http://www.chembase.cn/molecule-108761.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohexyl propanoate
IUPAC Traditional name
cyclohexane propionic acid
@cyclohexane propionic acid
Synonyms
Cyclohexyl propionate
CYCLOHEXYL PROPIONATE
丙酸环己酯
CAS Number
6222-35-1
EC Number
228-303-5
MDL Number
MFCD00046352
PubChem SID
24901009
162094703
PubChem CID
61375
FEMA ID
2354
Council of Europe Number
421
Flavis Number
9.14

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61375 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4223547  LogD (pH = 7.4) 2.4223547 
Log P 2.4223547  Molar Refractivity 43.0539 cm3
Polarizability 17.343075 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
72-73 °C/10 mmHg(lit.) expand Show data source
Flash Point
154.4 °F expand Show data source
68 °C expand Show data source
Density
0.954 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.441(lit.) expand Show data source
Organoleptic
banana; pineapple; sweet expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 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
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Purity
≥99% expand Show data source
Grade
Kosher expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C2H5CO2C6H11 expand Show data source

DETAILS

DETAILS

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