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501-24-6 molecular structure
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3-pentadecylphenol

ChemBase ID: 104486
Molecular Formular: C21H36O
Molecular Mass: 304.50994
Monoisotopic Mass: 304.27661577
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCc1cccc(O)c1
Canonical SMILES:
CCCCCCCCCCCCCCCc1cccc(c1)O
InChI:
InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3
InChIKey:
PTFIPECGHSYQNR-UHFFFAOYSA-N

Cite this record

CBID:104486 http://www.chembase.cn/molecule-104486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-pentadecylphenol
IUPAC Traditional name
phenol, 3-pentadecyl-
Synonyms
3-n-PENTADECYLPHENOL
m-PENTADECYL PHENOL TECHNICAL GRADE
2-Deoxy-urushiol I
3-Pentadecylphenol
间十五烷基酚
3-十五烷基苯酚
CAS Number
501-24-6
EC Number
207-921-9
MDL Number
MFCD00002310
PubChem SID
162091644
24898535
PubChem CID
68146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 68146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.105147  H Acceptors
H Donor LogD (pH = 5.5) 8.407052 
LogD (pH = 7.4) 8.406213  Log P 8.4070635 
Molar Refractivity 97.4941 cm3 Polarizability 38.55619 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-53 °C(lit.) expand Show data source
50-53°C expand Show data source
Boiling Point
190-195 °C/1 mmHg(lit.) expand Show data source
190-195°C @ 1 mm expand Show data source
Flash Point
235.4 °F expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
S:20-25-26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
>90% expand Show data source
90% expand Show data source
Grade
TECHNICAL expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3(CH2)14C6H4OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156083 external link
Purity: >90%
MP Biomedicals - 05216498 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - P4402 external link
Packaging
100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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