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4144-62-1

4144-62-1

5-Benzoylpentanoic acid

Synonyms
  • 5-Benzoylpentanoic acid
  • 6-Oxo-6-phenylhexanoic acid
  • 4144-62-1
  • 5-Benzoylvaleric acid
  • delta-Benzoylvaleric acid
Molecular Formula
C12H14O3

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Identifying information of the product such as name, CAS number, structure or description

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Approx. quantity, purity, specifications, monthly order or one-off etc

Molecular Formula
C12H14O3
Iupac Name
6-oxo-6-phenylhexanoic acid
Dtp Nci Cas Number
4144-62-1
Canonical Smiles
C1=CC=C(C=C1)C(=O)CCCCC(=O)O
StdInChi
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)
StdInChiKey
AIEMSTCGCMIJTI-UHFFFAOYSA-N
Molecular Weight
206.24
Exact Mass
206.094294304
Average Mass
206.238 Da
Monoisotopic Mass
206.094294304
Boiling Point
385.3±25.0 °C at 760 mmHg
Experimental Melting Point
77 °C
Flash Point
201.0±19.7 °C
Density
1.1±0.1 g/cm3
Vapour Pressure
0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization
66.9±3.0 kJ/mol
Refractive Index
1.533
Molar Refractivity
56.4±0.3 cm3
Polar Surface Area
54.4 Ų
Polarizability
22.4±0.5 10-24cm3
Surface Tension
46.2±3.0 dyne/cm
Molar Volume
181.6±3.0 cm3
Experimental Logp
1.33
xLogP3AA
1.8
Acd LogP
1.96
Acd LogD Ph55
1.07
Acd Bcf Ph55
2.37
Acd Koc Ph55
36.43
Acd LogD Ph74
-0.73
Acd Bcf Ph74
1.00
Acd Koc Ph74
1.00
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
6
Heavy Atom Count
15
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
3
H Bond Donors
1
Freely Rotating Bonds
6
Rule of 5 Violations
0
Formal Charge
0
Complexity
217
Compound is Canonicalized
Yes

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