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2914-69-4 molecular structure
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(2S)-but-3-yn-2-ol

ChemBase ID: 78003
Molecular Formular: C4H6O
Molecular Mass: 70.08984
Monoisotopic Mass: 70.04186481
SMILES and InChIs

SMILES:
O[C@H](C#C)C
Canonical SMILES:
C[C@@H](C#C)O
InChI:
InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3/t4-/m0/s1
InChIKey:
GKPOMITUDGXOSB-BYPYZUCNSA-N

Cite this record

CBID:78003 http://www.chembase.cn/molecule-78003.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-but-3-yn-2-ol
IUPAC Traditional name
(2S)-but-3-yn-2-ol
Synonyms
(S)-(-)-3-Butyn-2-ol
(3R)-(+)-3-Hydroxybut-1-yne
(2R)-(+)-But-3-yn-2-ol
(S)-(-)-3-丁炔-2-醇
CAS Number
2914-69-4
42969-65-3
MDL Number
MFCD00190166
Beilstein Number
4652597
PubChem SID
24870127
162042839
PubChem CID
6995470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6995470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.477873  H Acceptors
H Donor LogD (pH = 5.5) 0.126081 
LogD (pH = 7.4) 0.12608096  Log P 0.126081 
Molar Refractivity 20.2603 cm3 Polarizability 7.6195855 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
108-109°C expand Show data source
108-111 °C(lit.) expand Show data source
108-111°C expand Show data source
Flash Point
26 °C expand Show data source
26°C expand Show data source
28°C(82°F) expand Show data source
78.8 °F expand Show data source
Density
0.883 g/mL at 20 °C(lit.) expand Show data source
0.89 expand Show data source
0.891 expand Show data source
Refractive Index
1.4260 expand Show data source
n20/D 1.426(lit.) expand Show data source
Optical Rotation
[α]22/D -45°, neat expand Show data source
-47 (neat) expand Show data source
Storage Warning
Very Toxic/Flammable/Keep Cold expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2929 expand Show data source
UN2929 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
10-24/25-36/37/38 expand Show data source
11-26/27/28-36/38 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
20-23-26-27-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H300-H310-H315-H317-H319-H330 expand Show data source
H300-H310-H315-H319-H335-H226 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A expand Show data source
P260-P264-P280-P284-P301 + P310-P302 + P350 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 2929 6.1/PG 2 expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Linear Formula
HC≡CCH(OH)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 464007 external link
Application
Used in a ruthenium-catalyzed polymerization providing helical polyacetylenes.1
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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