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123-34-2 molecular structure
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3-(prop-2-en-1-yloxy)propane-1,2-diol

ChemBase ID: 140268
Molecular Formular: C6H12O3
Molecular Mass: 132.15768
Monoisotopic Mass: 132.07864424
SMILES and InChIs

SMILES:
C=CCOCC(CO)O
Canonical SMILES:
OC(CO)COCC=C
InChI:
InChI=1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h2,6-8H,1,3-5H2
InChIKey:
PAKCOSURAUIXFG-UHFFFAOYSA-N

Cite this record

CBID:140268 http://www.chembase.cn/molecule-140268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(prop-2-en-1-yloxy)propane-1,2-diol
IUPAC Traditional name
glycerin monoallyl ether
Synonyms
Glycerol α-monoallyl ether
Glycerol 1-allyl ether
3-Allyloxy-1,2-propanediol
α-烯丙基甘油醚
甘油烯丙基醚
3-烯丙氧基-1,2-丙二醇
CAS Number
123-34-2
EC Number
204-620-4
MDL Number
MFCD00004721
Beilstein Number
1701144
PubChem SID
162234512
24855154
PubChem CID
78950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.640811  H Acceptors
H Donor LogD (pH = 5.5) -0.4646377 
LogD (pH = 7.4) -0.46463794  Log P -0.4646377 
Molar Refractivity 34.43 cm3 Polarizability 13.502672 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
142 °C/28 mmHg(lit.) expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
Density
1.068 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.462(lit.) expand Show data source
n20/D 1.463 expand Show data source
RTECS
TY2700000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥99.0% (GC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
HOCH2CH(OH)CH2OCH2CH=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 251739 external link
Packaging
500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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