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10138-89-3 molecular structure
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1,1,3-trimethoxybutane

ChemBase ID: 151083
Molecular Formular: C7H16O3
Molecular Mass: 148.20014
Monoisotopic Mass: 148.10994437
SMILES and InChIs

SMILES:
CC(CC(OC)OC)OC
Canonical SMILES:
COC(CC(OC)OC)C
InChI:
InChI=1S/C7H16O3/c1-6(8-2)5-7(9-3)10-4/h6-7H,5H2,1-4H3
InChIKey:
OMAKZNALRADTRX-UHFFFAOYSA-N

Cite this record

CBID:151083 http://www.chembase.cn/molecule-151083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,3-trimethoxybutane
IUPAC Traditional name
1,1,3-trimethoxy-butane
Synonyms
1,1,3-Trimethoxybutane
3-Methoxybutyraldehyde dimethyl acetal
1,1,3-三甲氧基丁烷
3-甲氧基缩丁醛二甲缩醛
CAS Number
10138-89-3
MDL Number
MFCD00008489
PubChem SID
24896632
162245241
PubChem CID
24994

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M13009 external link Add to cart Please log in.
Data Source Data ID
PubChem 24994 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0433546  LogD (pH = 7.4) 1.0433546 
Log P 1.0433546  Molar Refractivity 38.7077 cm3
Polarizability 15.720697 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
157 °C(lit.) expand Show data source
Flash Point
116.6 °F expand Show data source
47 °C expand Show data source
Density
0.921 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.403(lit.) expand Show data source
RTECS
EK7175000 expand Show data source
European Hazard Symbols
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
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
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 3 expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3CH(OCH3)CH2CH(OCH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M13009 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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