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6457-49-4 molecular structure
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piperidin-4-ylmethanol

ChemBase ID: 63635
Molecular Formular: C6H13NO
Molecular Mass: 115.17352
Monoisotopic Mass: 115.09971404
SMILES and InChIs

SMILES:
C1(CCNCC1)CO
Canonical SMILES:
OCC1CCNCC1
InChI:
InChI=1S/C6H13NO/c8-5-6-1-3-7-4-2-6/h6-8H,1-5H2
InChIKey:
XBXHCBLBYQEYTI-UHFFFAOYSA-N

Cite this record

CBID:63635 http://www.chembase.cn/molecule-63635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
piperidin-4-ylmethanol
IUPAC Traditional name
piperidin-4-ylmethanol
Synonyms
piperidin-4-ylmethanol
4-Piperidinemethanol
4-(Hydroxymethyl)piperidine
4-Piperidinemethanol
(Piperidin-4-yl)methanol
4-(Hydroxymethyl)piperidine 97%
4-哌啶甲醇
4-羟甲基哌啶
CAS Number
6457-49-4
586-95-8
MDL Number
MFCD00174228
Beilstein Number
103071
PubChem SID
162029374
24873109
PubChem CID
420771

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.4672165  H Acceptors
H Donor LogD (pH = 5.5) -3.6353414 
LogD (pH = 7.4) -2.9654157  Log P -0.41421813 
Molar Refractivity 33.2357 cm3 Polarizability 13.196873 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)
Melting Point
55-59 °C(lit.) expand Show data source
55-59°C expand Show data source
57-61°C expand Show data source
57-61°C expand Show data source
Boiling Point
118-120 °C/10 mmHg(lit.) expand Show data source
118-120°C expand Show data source
118-120°C/10mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Density
0.997 expand Show data source
Hydrophobicity(logP)
-0.533 expand Show data source
Storage Warning
CORROSIVE expand Show data source
Corrosive/Hygroscopic expand Show data source
Hygroscopic expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3263 expand Show data source
UN3259 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
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-36/37/39 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3263 8/PG 2 expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
97% 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 - 497312 external link
Application
Substrate used in solid-phase organic synthesis of a secondary amine.1
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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