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1680-36-0 molecular structure
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nonanoyl nonanoate

ChemBase ID: 131063
Molecular Formular: C18H34O3
Molecular Mass: 298.46076
Monoisotopic Mass: 298.25079495
SMILES and InChIs

SMILES:
CCCCCCCCC(=O)OC(=O)CCCCCCCC
Canonical SMILES:
CCCCCCCCC(=O)OC(=O)CCCCCCCC
InChI:
InChI=1S/C18H34O3/c1-3-5-7-9-11-13-15-17(19)21-18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKey:
PBBAFLCORNAZCD-UHFFFAOYSA-N

Cite this record

CBID:131063 http://www.chembase.cn/molecule-131063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
nonanoyl nonanoate
IUPAC Traditional name
nonanoyl nonanoate
Synonyms
Nonanoic anhydride
CAS Number
1680-36-0
EC Number
216-854-4
MDL Number
MFCD00057768
PubChem SID
162225341
24897591
PubChem CID
74304

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N2757 external link Add to cart Please log in.
Data Source Data ID
PubChem 74304 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.423376  LogD (pH = 7.4) 6.423376 
Log P 6.423376  Molar Refractivity 86.5478 cm3
Polarizability 34.718307 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 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
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 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
GHS Precautionary statements
P280-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 3265 8/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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