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544-01-4 molecular structure
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3-methyl-1-(3-methylbutoxy)butane

ChemBase ID: 151491
Molecular Formular: C10H22O
Molecular Mass: 158.28108
Monoisotopic Mass: 158.16706532
SMILES and InChIs

SMILES:
CC(C)CCOCCC(C)C
Canonical SMILES:
CC(CCOCCC(C)C)C
InChI:
InChI=1S/C10H22O/c1-9(2)5-7-11-8-6-10(3)4/h9-10H,5-8H2,1-4H3
InChIKey:
AQZGPSLYZOOYQP-UHFFFAOYSA-N

Cite this record

CBID:151491 http://www.chembase.cn/molecule-151491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-(3-methylbutoxy)butane
IUPAC Traditional name
diisopentyl ether
Synonyms
Isopentyl ether
Isoamyl ether
Diisopentyl ether, mixture of isomers
Diisoamyl ether
Diisopentyl ether
二异戊醚
异戊醚
二异戊醚, 异构体混合物
二异戊基醚
CAS Number
544-01-4
EC Number
208-857-4
MDL Number
MFCD00008947
Beilstein Number
1698014
Merck Index
145118
PubChem SID
24846335
162245644
24855764
PubChem CID
10989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3463857  LogD (pH = 7.4) 3.3463857 
Log P 3.3463857  Molar Refractivity 49.8569 cm3
Polarizability 19.858446 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
170-172 °C(lit.) expand Show data source
172-174°C expand Show data source
173 °C(lit.) expand Show data source
Flash Point
114.8 °F expand Show data source
46 °C expand Show data source
46°C(115°F) expand Show data source
Density
0.775 g/mL at 20 °C(lit.) expand Show data source
0.778 g/mL at 25 °C(lit.) expand Show data source
0.78 expand Show data source
Refractive Index
1.407 expand Show data source
n20/D 1.407 expand Show data source
n20/D 1.408(lit.) expand Show data source
RTECS
EK5433750 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
3271 expand Show data source
UN3271 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 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 expand Show data source
Safety Statements
16-33 expand Show data source
7-33-43-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A 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 3 expand Show data source
Purity
≥99.0% (sum of isomers, GC) expand Show data source
96% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
(C5H11)2O expand Show data source
(CH3)2CHCH2CH2OCH2CH2CH(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 260649 external link
Packaging
100, 500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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