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6285-06-9 molecular structure
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3-ethylpent-1-yn-3-ol

ChemBase ID: 107223
Molecular Formular: C7H12O
Molecular Mass: 112.16958
Monoisotopic Mass: 112.088815
SMILES and InChIs

SMILES:
CCC(O)(CC)C#C
Canonical SMILES:
CCC(C#C)(CC)O
InChI:
InChI=1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3
InChIKey:
PUNRPAWKFTXZIW-UHFFFAOYSA-N

Cite this record

CBID:107223 http://www.chembase.cn/molecule-107223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethylpent-1-yn-3-ol
IUPAC Traditional name
1-pentyn-3-ol, 3-ethyl-
Synonyms
DIETHYLETHYNYLCARBINOL
Diethyl ethynyl carbinol
3-Ethylpent-1-yn-3-ol
(1-Ethyl-1-hydroxypropyl)acetylene
3-Ethyl-1-pentyn-3-ol
(1-乙基-1-羟丙基)乙炔
3-乙基-1-戊炔-3-醇
CAS Number
6285-06-9
EC Number
228-512-1
MDL Number
MFCD00014392
Beilstein Number
1740944
PubChem SID
162094852
PubChem CID
22698

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22698 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.341097  H Acceptors
H Donor LogD (pH = 5.5) 1.4517025 
LogD (pH = 7.4) 1.4517025  Log P 1.4517025 
Molar Refractivity 33.9465 cm3 Polarizability 13.144973 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
138-140 °C(lit.) expand Show data source
138-140°C expand Show data source
Flash Point
37 °C expand Show data source
38°C(100°F) expand Show data source
98.6 °F expand Show data source
Density
0.872 g/mL at 20 °C(lit.) expand Show data source
0.873 expand Show data source
Refractive Index
1.4380 expand Show data source
RTECS
SC4857000 expand Show data source
UN Number
1987 expand Show data source
UN1987 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
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
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
RID/ADR
UN 1987 3/PG 3 expand Show data source
Purity
98% expand Show data source
98.0% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH≡CC(OH)(CH2CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202969 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 723800 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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