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221895-82-5 molecular structure
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prop-2-en-1-yl N-(5-hydroxypentyl)carbamate

ChemBase ID: 156168
Molecular Formular: C9H17NO3
Molecular Mass: 187.23618
Monoisotopic Mass: 187.12084341
SMILES and InChIs

SMILES:
C=CCOC(=O)NCCCCCO
Canonical SMILES:
OCCCCCNC(=O)OCC=C
InChI:
InChI=1S/C9H17NO3/c1-2-8-13-9(12)10-6-4-3-5-7-11/h2,11H,1,3-8H2,(H,10,12)
InChIKey:
DACCNNJQBLQJBR-UHFFFAOYSA-N

Cite this record

CBID:156168 http://www.chembase.cn/molecule-156168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-en-1-yl N-(5-hydroxypentyl)carbamate
IUPAC Traditional name
prop-2-en-1-yl N-(5-hydroxypentyl)carbamate
Synonyms
Allyl N-(5-hydroxypentyl)carbamate
5-(Allyloxycarbonylamino)-1-pentanol
N-(5-羟基戊基)氨基甲酸烯丙酯
5-(烯丙氧羰基氨基)-1-戊醇
CAS Number
221895-82-5
MDL Number
MFCD01862883
Beilstein Number
8258027
PubChem SID
24845902
162250306
PubChem CID
4437989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
06043 external link Add to cart Please log in.
Data Source Data ID
PubChem 4437989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.907121  H Acceptors
H Donor LogD (pH = 5.5) 0.87571776 
LogD (pH = 7.4) 0.87571776  Log P 0.87571776 
Molar Refractivity 50.5522 cm3 Polarizability 19.610159 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
109 °C expand Show data source
228.2 °F expand Show data source
Density
1.052 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.473 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 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
Linear Formula
CH2=CHCH2OCONH(CH2)5OH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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