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141022-99-3 molecular structure
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1,1,1-trifluoroheptadecan-2-one

ChemBase ID: 133038
Molecular Formular: C17H31F3O
Molecular Mass: 308.4226496
Monoisotopic Mass: 308.23270027
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)C(F)(F)F
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChI:
InChI=1S/C17H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h2-15H2,1H3
InChIKey:
MAHYXYTYTLCTQD-UHFFFAOYSA-N

Cite this record

CBID:133038 http://www.chembase.cn/molecule-133038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1-trifluoroheptadecan-2-one
IUPAC Traditional name
1,1,1-trifluoroheptadecan-2-one
Synonyms
PACOCF3
Pentadecyl trifluoromethyl ketone
Palmityl trifluoromethyl ketone
CAS Number
141022-99-3
MDL Number
MFCD00797669
PubChem SID
162227315
PubChem CID
4670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P8727 external link Add to cart Please log in.
Data Source Data ID
PubChem 4670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.3262005  H Acceptors
H Donor LogD (pH = 5.5) 7.718537 
LogD (pH = 7.4) 7.718537  Log P 7.718537 
Molar Refractivity 81.6449 cm3 Polarizability 31.26012 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Concentration
10 mg/mL in ethanol expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P8727 external link
包装
5 mg in serum bottle
Biochem/physiol Actions
Reversible inhibitor of calcium-dependent phospholipase A2 (IC50 = 3.8 μM). Unlike other PLA2 inhibitors studied, PACOCF3 at 50 μM induced an increase in intracellular [Ca2+], and at 10 μM, enhanced calcium-ion influx induced by ATP and bradykinin.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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