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15252-44-5 molecular structure
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pent-4-yn-1-amine

ChemBase ID: 117116
Molecular Formular: C5H9N
Molecular Mass: 83.13166
Monoisotopic Mass: 83.07349929
SMILES and InChIs

SMILES:
C(#C)CCCN
Canonical SMILES:
NCCCC#C
InChI:
InChI=1S/C5H9N/c1-2-3-4-5-6/h1H,3-6H2
InChIKey:
LMDDPGHBJXJGAC-UHFFFAOYSA-N

Cite this record

CBID:117116 http://www.chembase.cn/molecule-117116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pent-4-yn-1-amine
IUPAC Traditional name
pent-4-yn-1-amine
Synonyms
pent-4-yn-1-amine hydrochloride
1-Amino-4-pentyne
4-Pentynylamine
5-Amino-1-pentyne
4-Pentyn-1-amine
pent-4-yn-1-amine
CAS Number
15252-44-5
MDL Number
MFCD09923611
Beilstein Number
2232239
PubChem SID
162107111
PubChem CID
641001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 641001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6875315  LogD (pH = 7.4) -2.250562 
Log P 0.33585405  Molar Refractivity 26.855 cm3
Polarizability 10.386352 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
10 - 15 °C expand Show data source
50 - 59 °F expand Show data source
Density
0.859 g/mL at 20 °C expand Show data source
Partition Coefficient
0.21 expand Show data source
Hydrophobicity(logP)
0.244 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
11-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H314 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338-P310 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% (NT) expand Show data source
95% expand Show data source
Salt Data
HCl expand Show data source
Linear Formula
H2NCH2CH2C≡CH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 779407 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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