Home > Compound List > Compound details
5082-74-6 molecular structure
click picture or here to close

pyrrolidin-3-ylmethanol

ChemBase ID: 34582
Molecular Formular: C5H11NO
Molecular Mass: 101.14694
Monoisotopic Mass: 101.08406398
SMILES and InChIs

SMILES:
N1CC(CO)CC1
Canonical SMILES:
OCC1CNCC1
InChI:
InChI=1S/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2
InChIKey:
QOTUIIJRVXKSJU-UHFFFAOYSA-N

Cite this record

CBID:34582 http://www.chembase.cn/molecule-34582.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyrrolidin-3-ylmethanol
(pyrrolidin-3-yl)methanol
IUPAC Traditional name
pyrrolidin-3-ylmethanol
Synonyms
Pyrrolidin-3-ylmethanol
3-pyrrolidinylmethanol
(RS)-3-(Hydroxymethyl)pyrrolidine
(RS)-3-Pyrrolidinemethanol
Pyrrolidine-3-yl-methanol
(±)-3-Pyrrolidinemethanol
DL-beta-Prolinol
CAS Number
5082-74-6
MDL Number
MFCD07773080
MFCD00511001
Beilstein Number
1420904
PubChem SID
160997889
PubChem CID
13400657

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.429756  H Acceptors
H Donor LogD (pH = 5.5) -4.05618 
LogD (pH = 7.4) -3.8651216  Log P -0.81723005 
Molar Refractivity 28.5359 cm3 Polarizability 11.356206 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
165-171°C expand Show data source
Flash Point
186.8 °F expand Show data source
86 °C expand Show data source
Density
0.979 expand Show data source
Hydrophobicity(logP)
-1.092 expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37-60 expand Show data source
26 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
96% expand Show data source
97+% expand Show data source
Empirical Formula (Hill Notation)
C5H11NO expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle