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1462-03-9 molecular structure
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1-methylcyclopentan-1-ol

ChemBase ID: 69787
Molecular Formular: C6H12O
Molecular Mass: 100.15888
Monoisotopic Mass: 100.088815
SMILES and InChIs

SMILES:
C1(CCCC1)(O)C
Canonical SMILES:
CC1(O)CCCC1
InChI:
InChI=1S/C6H12O/c1-6(7)4-2-3-5-6/h7H,2-5H2,1H3
InChIKey:
CAKWRXVKWGUISE-UHFFFAOYSA-N

Cite this record

CBID:69787 http://www.chembase.cn/molecule-69787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methylcyclopentan-1-ol
IUPAC Traditional name
1-hydroxy-1-methylcyclopentane
Synonyms
1-Methylcyclopentanol
1-Methylcyclopentanol
1-methylcyclopentan-1-ol
1-甲基环戊醇
CAS Number
1462-03-9
EC Number
215-963-4
MDL Number
MFCD00001364
PubChem SID
162035512
24896890
PubChem CID
73830

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.804565  H Acceptors
H Donor LogD (pH = 5.5) 1.1167014 
LogD (pH = 7.4) 1.1167015  Log P 1.1167015 
Molar Refractivity 29.3127 cm3 Polarizability 11.669966 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
36 - 37°C expand Show data source
36-37 °C(lit.) expand Show data source
36-37°C expand Show data source
Boiling Point
135-136 °C(lit.) expand Show data source
135-136°C expand Show data source
Flash Point
105.8 °F expand Show data source
40°C(105°F) expand Show data source
41 °C expand Show data source
Density
0.904 expand Show data source
0.904 g/mL at 25 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.227 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1325 expand Show data source
UN1325 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
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
11-22-41 expand Show data source
11-36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H302-H318 expand Show data source
H228-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P210-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1325 4.1/PG 2 expand Show data source
Purity
≥99% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Linear Formula
CH3C5H8OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M39652 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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