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627-27-0 molecular structure
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but-3-en-1-ol

ChemBase ID: 137966
Molecular Formular: C4H8O
Molecular Mass: 72.10572
Monoisotopic Mass: 72.05751488
SMILES and InChIs

SMILES:
C=CCCO
Canonical SMILES:
OCCC=C
InChI:
InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
InChIKey:
ZSPTYLOMNJNZNG-UHFFFAOYSA-N

Cite this record

CBID:137966 http://www.chembase.cn/molecule-137966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
but-3-en-1-ol
IUPAC Traditional name
3-buten-1-ol
Synonyms
1-Buten-4-ol
1-Hydroxy-3-butene
3-Butenyl Alcohol
4-Hydroxy-1-butene
Homoallyl Alcohol
NSC 60194
β-Vinylethanol
3-Buten-1-ol
Allylcarbinol
3-Buten-1-ol
Allyl carbinol
烯丙基甲醇
3-丁烯-1-醇
CAS Number
627-27-0
EC Number
210-991-3
MDL Number
MFCD00002959
Beilstein Number
1633504
PubChem SID
162232225
24873086
24851505
PubChem CID
69389

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.933556  H Acceptors
H Donor LogD (pH = 5.5) 0.50133395 
LogD (pH = 7.4) 0.50133395  Log P 0.50133395 
Molar Refractivity 22.179 cm3 Polarizability 8.475043 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)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Clear Colorless Oil expand Show data source
Boiling Point
112-114 °C(lit.) expand Show data source
113-114°C expand Show data source
Flash Point
32°C(89°F) expand Show data source
33 °C expand Show data source
91.4 °F expand Show data source
Density
0.838 g/mL at 25 °C(lit.) expand Show data source
0.841 expand Show data source
Refractive Index
1.4210 expand Show data source
n20/D 1.421(lit.) expand Show data source
n20/D 1.422 expand Show data source
Storage Condition
Refrigerator expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
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
10-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P305 + P351 + P338 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
≥98% expand Show data source
≥98.0% (GC) expand Show data source
96% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH2=CHCH2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 496839 external link
Application
Employed in a study of the Mn-catalyzed hydrohydrazination of olefins.1 Also used in a study of the conversion of propargylic acetates to ethers cataylzed by ferric chloride.2
Packaging
1 kg in glass bottle
25, 100, 500 g in glass bottle
Toronto Research Chemicals - B689990 external link
3-Buten-1-ol is an aliphatic primary alcohol used as a reagent in organic synthesis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Can be used to protect enolizable and base-sensitive carboxylic acids as their 3-butenyl esters which can be cleaved by ozonolysis, followed by treatment with DBU or triethylamine: Tetrahedron Lett., 30, 7317 (1989).
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PATENTS

PATENTS

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INTERNET

INTERNET

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