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80413-52-1 molecular structure
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6-oxo-6-[2-(prop-2-enoyloxy)ethoxy]hexyl 6-hydroxyhexanoate

ChemBase ID: 138487
Molecular Formular: C17H28O7
Molecular Mass: 344.40002
Monoisotopic Mass: 344.18350324
SMILES and InChIs

SMILES:
C=CC(=O)OCCOC(=O)CCCCCOC(=O)CCCCCO
Canonical SMILES:
OCCCCCC(=O)OCCCCCC(=O)OCCOC(=O)C=C
InChI:
InChI=1S/C17H28O7/c1-2-15(19)23-13-14-24-17(21)10-6-4-8-12-22-16(20)9-5-3-7-11-18/h2,18H,1,3-14H2
InChIKey:
RFCHIDVGNNTTBW-UHFFFAOYSA-N

Cite this record

CBID:138487 http://www.chembase.cn/molecule-138487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-oxo-6-[2-(prop-2-enoyloxy)ethoxy]hexyl 6-hydroxyhexanoate
IUPAC Traditional name
6-oxo-6-[2-(prop-2-enoyloxy)ethoxy]hexyl 6-hydroxyhexanoate
Synonyms
Dicaprolactone 2-(acryloyloxy)ethyl ester
二己内酯 2-(丙烯酰氧基)乙酯
CAS Number
80413-52-1
MDL Number
MFCD00192001
PubChem SID
162232742
PubChem CID
4438228

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
405302 external link Add to cart Please log in.
Data Source Data ID
PubChem 4438228 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.843935  H Acceptors
H Donor LogD (pH = 5.5) 2.29945 
LogD (pH = 7.4) 2.29945  Log P 2.29945 
Molar Refractivity 87.373 cm3 Polarizability 34.80198 Å3
Polar Surface Area 99.13 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.1 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.466(lit.) expand Show data source
Vapor Pressure
0.01 mmHg ( 20 °C) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2927 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24/25-34-42/43 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H314-H317-H331-H334 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2927 6.1/PG 2 expand Show data source
Contains
700 ppm monomethyl ether hydroquinone as inhibitor expand Show data source
Linear Formula
HO(CH2)5CO2(CH2)5CO2CH2CH2O2CCH=CH2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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