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3739-64-8 molecular structure
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1-(prop-2-en-1-yloxy)butane

ChemBase ID: 151182
Molecular Formular: C7H14O
Molecular Mass: 114.18546
Monoisotopic Mass: 114.10446507
SMILES and InChIs

SMILES:
CCCCOCC=C
Canonical SMILES:
CCCCOCC=C
InChI:
InChI=1S/C7H14O/c1-3-5-7-8-6-4-2/h4H,2-3,5-7H2,1H3
InChIKey:
IBTLFDCPAJLATQ-UHFFFAOYSA-N

Cite this record

CBID:151182 http://www.chembase.cn/molecule-151182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(prop-2-en-1-yloxy)butane
IUPAC Traditional name
1-(prop-2-en-1-yloxy)butane
Synonyms
Allyl butyl ether
烯丙基丁基醚
CAS Number
3739-64-8
EC Number
223-122-8
MDL Number
MFCD00009460
Beilstein Number
1699588
PubChem SID
24862324
162245339
PubChem CID
77332

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
362603 external link Add to cart Please log in.
Data Source Data ID
PubChem 77332 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1796982  LogD (pH = 7.4) 2.1796982 
Log P 2.1796982  Molar Refractivity 36.0488 cm3
Polarizability 14.085009 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)
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
Density
0.783 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.406(lit.) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3271 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
11-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-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 3271 3/PG 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
CH2=CHCH2OCH2CH2CH2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 362603 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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