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6607-66-5 molecular structure
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1,3,3-trimethoxybutane

ChemBase ID: 112007
Molecular Formular: C7H16O3
Molecular Mass: 148.20014
Monoisotopic Mass: 148.10994437
SMILES and InChIs

SMILES:
COCCC(C)(OC)OC
Canonical SMILES:
COCCC(OC)(OC)C
InChI:
InChI=1S/C7H16O3/c1-7(9-3,10-4)5-6-8-2/h5-6H2,1-4H3
InChIKey:
DIQSNTFKLAYVOT-UHFFFAOYSA-N

Cite this record

CBID:112007 http://www.chembase.cn/molecule-112007.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,3-trimethoxybutane
IUPAC Traditional name
1,3,3-trimethoxybutane
Synonyms
1,3,3-TRIMETHOXYBUTANE
4-Methoxy-2-butanone dimethyl acetal
1,3,3-Trimethoxybutane
4-甲氧基-2-丁酮二甲基缩醛
1,3,3-三甲氧基丁烷
CAS Number
6607-66-5
EC Number
229-555-9
MDL Number
MFCD00008478
PubChem SID
24851849
162096823
PubChem CID
81084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.87484235  LogD (pH = 7.4) 0.87484235 
Log P 0.87484235  Molar Refractivity 39.3107 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
61-63 °C/20 mmHg(lit.) expand Show data source
Flash Point
114.8 °F expand Show data source
46 °C expand Show data source
Density
0.94 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.41(lit.) expand Show data source
UN Number
3271 expand Show data source
MSDS Link
Download expand Show data source
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 expand Show data source
Safety Statements
16 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
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
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C(OCH3)2CH2CH2OCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05222155 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 197882 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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