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4415-82-1 molecular structure
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cyclobutylmethanol

ChemBase ID: 90645
Molecular Formular: C5H10O
Molecular Mass: 86.1323
Monoisotopic Mass: 86.07316494
SMILES and InChIs

SMILES:
OCC1CCC1
Canonical SMILES:
OCC1CCC1
InChI:
InChI=1S/C5H10O/c6-4-5-2-1-3-5/h5-6H,1-4H2
InChIKey:
WPOPOPFNZYPKAV-UHFFFAOYSA-N

Cite this record

CBID:90645 http://www.chembase.cn/molecule-90645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclobutylmethanol
IUPAC Traditional name
cyclobutylmethanol
Synonyms
Cyclobutylmethanol
(Hydroxymethyl)cyclobutane
Cyclobutanemethanol
Cyclobutyl carbinol
(Hydroxymethyl)cyclobutane
cyclobutylmethanol
环丁烷甲醇
环丁基甲醇
CAS Number
4415-82-1
EC Number
224-575-4
MDL Number
MFCD00001330
Beilstein Number
2036027
PubChem SID
162077424
24851292
PubChem CID
78130

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.337408  H Acceptors
H Donor LogD (pH = 5.5) 0.70656884 
LogD (pH = 7.4) 0.7065689  Log P 0.7065689 
Molar Refractivity 24.8043 cm3 Polarizability 9.8283 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)
Boiling Point
143-144 °C(lit.) expand Show data source
143-144°C expand Show data source
143-144°C expand Show data source
Flash Point
104 °F expand Show data source
39°C(102°F) expand Show data source
40 °C expand Show data source
40°C expand Show data source
Density
0.913 expand Show data source
0.913 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4465 expand Show data source
n20/D 1.446(lit.) expand Show data source
Hydrophobicity(logP)
0.768 expand Show data source
Storage Warning
Flammable expand Show data source
UN Number
1987 expand Show data source
UN1105 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
16 expand Show data source
7-33-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1987 3/PG 3 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
C4H7CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 187917 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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