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26311-45-5 molecular structure
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4-pentylbenzoic acid

ChemBase ID: 79453
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)CCCCC)O
Canonical SMILES:
CCCCCc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
InChIKey:
CWYNKKGQJYAHQG-UHFFFAOYSA-N

Cite this record

CBID:79453 http://www.chembase.cn/molecule-79453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-pentylbenzoic acid
IUPAC Traditional name
benzoic acid, 4-pentyl-
Synonyms
4-Pentylbenzoic acid
p-n-PENTYL BENZOIC ACID
4-Pentylbenzoic acid
4-n-Amylbenzoic acid
4-n-Pentylbenzoic acid
4-正戊基苯甲酸
CAS Number
26311-45-5
EC Number
247-607-9
MDL Number
MFCD00002572
Beilstein Number
2044798
PubChem SID
24853826
162044216
PubChem CID
33479

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2440133  H Acceptors
H Donor LogD (pH = 5.5) 2.6454022 
LogD (pH = 7.4) 0.919493  Log P 3.9225247 
Molar Refractivity 56.7594 cm3 Polarizability 21.779303 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87-89°C expand Show data source
Boiling Point
260.7@746°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
DH6273000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download 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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)4C6H4CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05225997 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 230650 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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