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126-39-6 molecular structure
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2-ethyl-2-methyl-1,3-dioxolane

ChemBase ID: 150810
Molecular Formular: C6H12O2
Molecular Mass: 116.15828
Monoisotopic Mass: 116.08372962
SMILES and InChIs

SMILES:
CCC1(OCCO1)C
Canonical SMILES:
CCC1(C)OCCO1
InChI:
InChI=1S/C6H12O2/c1-3-6(2)7-4-5-8-6/h3-5H2,1-2H3
InChIKey:
UPZFLZYXYGBAPL-UHFFFAOYSA-N

Cite this record

CBID:150810 http://www.chembase.cn/molecule-150810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-2-methyl-1,3-dioxolane
IUPAC Traditional name
2-ethyl-2-methyl-1,3-dioxolane
Synonyms
2-Ethyl-2-methyl-1,3-dioxolane
2-乙基-2-甲基-1,3-二氧杂烷
CAS Number
126-39-6
EC Number
204-785-2
MDL Number
MFCD00014108
PubChem SID
24860893
162244970
PubChem CID
61067

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
341045 external link Add to cart Please log in.
Data Source Data ID
PubChem 61067 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1306187  LogD (pH = 7.4) 1.1306187 
Log P 1.1306187  Molar Refractivity 31.2294 cm3
Polarizability 12.446784 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
116-117 °C(lit.) expand Show data source
Flash Point
13 °C expand Show data source
55.4 °F expand Show data source
Density
0.929 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.409(lit.) expand Show data source
RTECS
JH7700000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 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
16-26-36/37/39-38 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-H332-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 1993 3/PG 2 expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C6H12O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 341045 external link
Packaging
50, 250 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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