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557-40-4 molecular structure
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3-(prop-2-en-1-yloxy)prop-1-ene

ChemBase ID: 151490
Molecular Formular: C6H10O
Molecular Mass: 98.143
Monoisotopic Mass: 98.07316494
SMILES and InChIs

SMILES:
C=CCOCC=C
Canonical SMILES:
C=CCOCC=C
InChI:
InChI=1S/C6H10O/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
InChIKey:
ATVJXMYDOSMEPO-UHFFFAOYSA-N

Cite this record

CBID:151490 http://www.chembase.cn/molecule-151490.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(prop-2-en-1-yloxy)prop-1-ene
IUPAC Traditional name
allyl ether
Synonyms
Diallyl ether
Allyl ether
二烯丙醚
烯丙基醚
CAS Number
557-40-4
EC Number
209-174-4
MDL Number
MFCD00008650
PubChem SID
24855707
162245643
PubChem CID
11194

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
259470 external link Add to cart Please log in.
Data Source Data ID
PubChem 11194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5870491  LogD (pH = 7.4) 1.5870491 
Log P 1.5870491  Molar Refractivity 31.3379 cm3
Polarizability 12.003919 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
94-95 °C(lit.) expand Show data source
Flash Point
19.4 °F expand Show data source
-7 °C expand Show data source
Density
0.803 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.416(lit.) expand Show data source
RTECS
KN7525000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2360 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
2 expand Show data source
Risk Statements
11-20/21/22-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39-45 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
H225-H302-H311-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P210-P261-P280-P305 + P351 + P338-P312 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 2360 3/PG 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
(H2C=CHCH2)2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 259470 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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