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1330-61-6 molecular structure
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8-methylnonyl prop-2-enoate

ChemBase ID: 150078
Molecular Formular: C13H24O2
Molecular Mass: 212.32846
Monoisotopic Mass: 212.17763001
SMILES and InChIs

SMILES:
CC(C)CCCCCCCOC(=O)C=C
Canonical SMILES:
C=CC(=O)OCCCCCCCC(C)C
InChI:
InChI=1S/C13H24O2/c1-4-13(14)15-11-9-7-5-6-8-10-12(2)3/h4,12H,1,5-11H2,2-3H3
InChIKey:
LVGFPWDANALGOY-UHFFFAOYSA-N

Cite this record

CBID:150078 http://www.chembase.cn/molecule-150078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methylnonyl prop-2-enoate
IUPAC Traditional name
isodecyl acrylate
Synonyms
Isodecyl acrylate
丙烯酸异癸酯
CAS Number
1330-61-6
EC Number
215-542-5
MDL Number
MFCD00080455
PubChem SID
162244240
24865609
PubChem CID
14899

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
408956 external link Add to cart Please log in.
Data Source Data ID
PubChem 14899 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.745936  LogD (pH = 7.4) 4.745936 
Log P 4.745936  Molar Refractivity 63.4877 cm3
Polarizability 25.201178 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
121 °C/10 mmHg(lit.) expand Show data source
Flash Point
106 °C expand Show data source
222.8 °F expand Show data source
Density
0.875 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.442(lit.) expand Show data source
RTECS
AT2190000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
38-50/53 expand Show data source
Safety Statements
26-36-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H400 expand Show data source
GHS Precautionary statements
P273 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
RID/ADR
UN 3082 9/PG 3 expand Show data source
Contains
70 ppm hydroquinone as inhibitor expand Show data source
Linear Formula
H2C=CHCO2C10H21 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 408956 external link
Packaging
250 mL in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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