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4144-62-1 molecular structure
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6-oxo-6-phenylhexanoic acid

ChemBase ID: 108269
Molecular Formular: C12H14O3
Molecular Mass: 206.23776
Monoisotopic Mass: 206.09429431
SMILES and InChIs

SMILES:
OC(=O)CCCCC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)CCCCC(=O)O
InChI:
InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)
InChIKey:
AIEMSTCGCMIJTI-UHFFFAOYSA-N

Cite this record

CBID:108269 http://www.chembase.cn/molecule-108269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-oxo-6-phenylhexanoic acid
IUPAC Traditional name
6-oxo-6-phenylhexanoic acid
Synonyms
6-Oxo-6-phenylhexanoic acid
6-oxo-6-phenylhexanoic acid
5-Benzoylvaleric acid
5-BENZOYLPENTANOIC ACID
5-Benzoylpentanoic acid
5-苯酰戊酸
5-苯甲酰戊酸
CAS Number
4144-62-1
EC Number
000-000-0
MDL Number
MFCD00014380
Beilstein Number
1961325
PubChem SID
162094198
24884615
PubChem CID
223595

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2374763  H Acceptors
H Donor LogD (pH = 5.5) 0.96160954 
LogD (pH = 7.4) -0.76271695  Log P 2.2448933 
Molar Refractivity 56.5561 cm3 Polarizability 21.944092 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75-79 °C expand Show data source
75-79°C expand Show data source
77 - 79°C expand Show data source
Hydrophobicity(logP)
1.751 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
26-37 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
H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter 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
C6H5CO(CH2)4CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05206738 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 663166 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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