Home > Compound List > Compound details
30727-14-1 molecular structure
click picture or here to close

1-ethylpyrrolidin-3-ol

ChemBase ID: 148782
Molecular Formular: C6H13NO
Molecular Mass: 115.17352
Monoisotopic Mass: 115.09971404
SMILES and InChIs

SMILES:
CCN1CCC(C1)O
Canonical SMILES:
CCN1CCC(C1)O
InChI:
InChI=1S/C6H13NO/c1-2-7-4-3-6(8)5-7/h6,8H,2-5H2,1H3
InChIKey:
IDBNECMSCRAUNU-UHFFFAOYSA-N

Cite this record

CBID:148782 http://www.chembase.cn/molecule-148782.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethylpyrrolidin-3-ol
IUPAC Traditional name
3-pyrrolidinol, 1-ethyl-
Synonyms
1-Ethyl-3-pyrrolidinol
1-Ethylpyrrolidin-3-ol
N-乙基-3-吡咯烷醇
CAS Number
30727-14-1
EC Number
250-310-7
MDL Number
MFCD00003179
PubChem SID
24894575
162242957
PubChem CID
98203

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 98203 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.847435  H Acceptors
H Donor LogD (pH = 5.5) -3.5884466 
LogD (pH = 7.4) -2.3300688  Log P -0.19492273 
Molar Refractivity 33.5956 cm3 Polarizability 13.196873 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
59-61 °C/1 mmHg(lit.) expand Show data source
Flash Point
165.2 °F expand Show data source
74 °C expand Show data source
Density
0.967 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.467(lit.) expand Show data source
RTECS
UY5685500 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36/37/39 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H13NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E47352 external link
Packaging
5 g in glass bottle

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