InChI=1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

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Search term: XKGLSKVNOSHTAD-UHFFFAOYAK
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Inherent Properties, Identifiers and References

ChemSpider ID:	59482
Empirical Formula:	C₁₁H₁₄O
Molecular Weight:	162.2283
Nominal Mass:	162 Da
Average Mass:	162.2283 Da
Monoisotopic Mass:	162.104465 Da

Systematic Name:

1-phenylpentan-1-one

SMILES:

O=C(c1ccccc1)CCCC

InChI:

InChI=1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChIKey:

XKGLSKVNOSHTAD-UHFFFAOYAK

Std. InChI:

InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

Std. InChIKey:

XKGLSKVNOSHTAD-UHFFFAOYSA-N

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Wikipedia Article(s)

Valerophenone, or butyl phenyl ketone, is an aromatic ketone. It is a colorless liquid with a flash point of 102 °C. Valerophenone is used as a tool in the study of various photochemical processes. Valerophenone is also a inhibitor of the enzyme carbonyl reductase. Read more... or Edit at Wikipedia...

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Supplemental Information

User Data

experimental physchem properties

Melting Point: -90

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: 94-96/2mm

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

Boiling Point: 244 - 245 C (94 - 96 C at 2 mm Hg)

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

Flash Point: 102(215F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 102 C (closed cup)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 0.978

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

Refraction Index: 1.5143

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Appearance: colourless liquid

Visual appearance of the given substance.

Stability: Stable. Flammable. Incompatible with strong oxidizing agents, acids, bases, plastics.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

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

See Chemical Safety

Safety: Safety glasses.

See Chemical Safety

Names and Synonyms

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

1-pentanone, 1-phenyl-

1-Phenylpentan-1-one

24622-62-6 [RN]

1009-14-9 [RN]

1907717 [Beilstein]

1-phenyl-1-pentanone

213-767-3 [EINECS/ELINCS]

215-041-1 [EINECS/ELINCS]

butyl phenyl ketone

MFCD00009480

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Database ID(s)

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

ACD/Labs Predicted Properties

ACD/LogP:	3.26	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.26	ACD/LogD (pH 7.4):	3.26
ACD/BCF (pH 5.5):	176.54	ACD/BCF (pH 7.4):	176.54
ACD/KOC (pH 5.5):	1412.18	ACD/KOC (pH 7.4):	1412.18
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.5	Molar Refractivity:	50.17 cm³
Molar Volume:	170.4 cm³	Polarizability:	19.89 10^-24cm³
Surface Tension:	34 dyne/cm	Density:	0.951 g/cm³
Flash Point:	99.7 °C	Enthalpy of Vaporization:	48.57 kJ/mol
Boiling Point:	248.5 °C at 760 mmHg	Vapour Pressure:	0.0242 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0355  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -9.4 deg C
    BP  (exp database):  245 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  137.3
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-005  atm-m3/mole
   Group Method:   3.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.519E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -3.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9137
   Biowin2 (Non-Linear Model)     :   0.9801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1385  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8654  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5370
   Biowin6 (MITI Non-Linear Model):   0.6420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1341
 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):  4.59 Pa (0.0344 mm Hg)
  Log Koa (Koawin est  ): 6.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E-007 
       Octanol/air (Koa) model:  3.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-005 
       Mackay model           :  5.23E-005 
       Octanol/air (Koa) model:  2.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4356 E-12 cm3/molecule-sec
      Half-Life =     1.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.7
      Log Koc:  2.482 

 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 = 0.883 (BCF = 7.64)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      25.51  hours   (1.063 days)
    Half-Life from Model Lake :      385.1  hours   (16.05 days)

 Removal In Wastewater Treatment:
    Total removal:               8.69  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.99  percent
    Total to Air:                1.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            30.4         1000       
   Water     23.4            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.521           3.24e+003    0          
     Persistence Time: 458 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 9, 5, 0, 0, 6, 0, 1, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	1.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.55
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.28
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.13
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.11
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	AChE, acetylcholinesterase	1eve	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	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
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	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	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00