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63126-47-6 molecular structure
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(2R)-2-(methoxymethyl)pyrrolidine

ChemBase ID: 89135
Molecular Formular: C6H13NO
Molecular Mass: 115.17352
Monoisotopic Mass: 115.09971404
SMILES and InChIs

SMILES:
O(C[C@H]1CCCN1)C
Canonical SMILES:
COC[C@H]1CCCN1
InChI:
InChI=1S/C6H13NO/c1-8-5-6-3-2-4-7-6/h6-7H,2-5H2,1H3/t6-/m1/s1
InChIKey:
CHPRFKYDQRKRRK-ZCFIWIBFSA-N

Cite this record

CBID:89135 http://www.chembase.cn/molecule-89135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-(methoxymethyl)pyrrolidine
IUPAC Traditional name
(2R)-2-(methoxymethyl)pyrrolidine
Synonyms
(R)-2-Methoxymethylpyrrolidine
H-Pro-Ol-Me
O-Methyl-L-prolinol
(2S)-2-(Methoxymethyl)pyrrolidine
O-Methyl-D-prolinol
(R)-(-)-2-(Methoxymethyl)pyrrolidine
(R)-2-(Methoxymethyl)pyrrolidine
O-甲基-D-脯氨醇
(R)-(-)-2-(甲氧基甲基)吡咯烷
CAS Number
63126-47-6
84025-81-0
MDL Number
MFCD00010408
MFCD00066219
Beilstein Number
4229755
PubChem SID
162076019
24883789
PubChem CID
671216

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.0112984  LogD (pH = 7.4) -2.732641 
Log P 0.22571056  Molar Refractivity 32.9481 cm3
Polarizability 13.269628 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
61-62°C/40mm expand Show data source
61-62°C/40mm expand Show data source
Flash Point
113 °F expand Show data source
45 °C expand Show data source
45°C expand Show data source
45°C(113°F) expand Show data source
Density
0.932 expand Show data source
0.932 g/mL at 20 °C(lit.) expand Show data source
0.933 expand Show data source
Refractive Index
1.4457 expand Show data source
n20/D 1.446 expand Show data source
Optical Rotation
[α]20/D -2.4±0.3°, c = 2% in benzene expand Show data source
-2.2 (c=2 in benzene) expand Show data source
Storage Warning
Air Sensitive expand Show data source
Flammable/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 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
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
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 3 expand Show data source
Purity
≥98.0% (sum of enantiomers, GC) expand Show data source
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C6H13NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 65089 external link
Packaging
1, 5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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