InChI=1/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

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Search term: CVBUKMMMRLOKQR
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Inherent Properties, Identifiers and References

ChemSpider ID:	6898
Empirical Formula:	C₁₀H₁₀O₂
Molecular Weight:	162.1852
Nominal Mass:	162 Da
Average Mass:	162.1852 Da
Monoisotopic Mass:	162.06808 Da

Systematic Name:

1-phenylbutane-1,3-dione

SMILES:

O=C(c1ccccc1)CC(=O)C

InChI:

InChI=1/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey:

CVBUKMMMRLOKQR-UHFFFAOYAW

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Supplemental Information

User Data

experimental physchem properties

Melting Point: 55-60

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 260-262

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Specific Gravity: 1.090

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

miscellaneous

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

.alpha.-Acetylacetophenone

1-Phenyl-1,3-butanedion

Benzoyl-aceton [German]

benzoylacetone

1,3-Butanedione, 1-phenyl-

1,3-BUTANEDIONE,1-PHENYL BENZOYLACETONE

1-Benzoyl-2-propanone

1-Benzoylacetone

1-Phenyl-1,3-butanedione

1-phenylbutane-1,3-dione

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Predicted Properties

LogP:	ACD/LogP: 2.52 XLogP: 1.90 ALOGPS: 1.36	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.52	ACD/LogD (pH 7.4):	2.5
ACD/BCF (pH 5.5):	48.33	ACD/BCF (pH 7.4):	46.06
ACD/KOC (pH 5.5):	558.57	ACD/KOC (pH 7.4):	532.35
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	34.14 Å²
Index of Refraction:	1.515	Molar Refractivity:	45.57 cm³
Molar Volume:	151 cm³	Polarizability:	18.06 10^-24cm³
Surface Tension:	38.7 dyne/cm	Density:	1.073 g/cm³
Flash Point:	96.9 °C	Enthalpy of Vaporization:	50 kJ/mol
Boiling Point:	262.2 °C at 760 mmHg	Vapour Pressure:	0.011 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00759  (Modified Grain method)
    MP  (exp database):  56 deg C
    BP  (exp database):  261.5 deg C
    Subcooled liquid VP: 0.0147 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.031e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  383 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27461 mg/L
    Wat Sol (Exper. database match) =  383.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.975E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -6.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8121
   Biowin2 (Non-Linear Model)     :   0.8318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8178  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5560
   Biowin6 (MITI Non-Linear Model):   0.6364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2602
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.96 Pa (0.0147 mm Hg)
  Log Koa (Koawin est  ): 7.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  3.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.000296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4048 E-12 cm3/molecule-sec
      Half-Life =     4.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.39
      Log Koc:  1.158 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+005  hours   (4707 days)
    Half-Life from Model Lake : 1.233E+006  hours   (5.136E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.149           107          1000       
   Water     37.2            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 583 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 5, 5, 0, 0, 6, 0, 2, 2, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.73
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.70
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.10
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.08
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.05
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.03
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Serine Proteases	Thrombin	1ba8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	TK, thymidine kinase	1kim	0.00

Spectra

Type: CNMR

Associated Hyperlink: http://science.widener.edu/svb/nmr/known_jdx.html

Comments: This data was aquired on the Widener University QE-300 NMR by Dr Scott E. Van Bramer. These files may be freely used for educational purposes provided that the original source is acknowledged. Many of these compounds are student samples, and they may include some impurities.

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Type: HNMR

Associated Hyperlink: http://science.widener.edu/svb/nmr/known_jdx.html

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Feedback

Date	Severity	Status	Feedback
9/25/2008 5:49:49 PM	Normal	Acknowledged	NMR spectra seem to correspond to keto-enol form and not to diketo form. Verdict: We will change the annotations on the spectra when we introduce this new functionality