InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

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Search term: RWGFKTVRMDUZSP-UHFFFAOYAJ
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Inherent Properties, Identifiers and References

ChemSpider ID:	7128
Empirical Formula:	C₉H₁₂
Molecular Weight:	120.1916
Nominal Mass:	120 Da
Average Mass:	120.1916 Da
Monoisotopic Mass:	120.0939 Da

Systematic Name:

cumene

SMILES:

c1ccccc1C(C)C

InChI:

InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey:

RWGFKTVRMDUZSP-UHFFFAOYAJ

Std. InChI:

InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3

Std. InChIKey:

RWGFKTVRMDUZSP-UHFFFAOYSA-N

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Wikipedia Article(s)

Cumene is the common name for isopropylbenzene, an organic compound that is an aromatic hydrocarbon. It is a constituent of crude oil and refined fuels. It is a flammable colorless liquid that has a boiling point of 152 °C. Nearly all the cumene that is produced as a pure compound on an industrial scale is converted to cumene hydroperoxide, which is an intermediate in the synthesis of other industrially important chemicals such as phenol and acetone. Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

Linnan He and Peter C. Jurs. Assessing the Reliability of a QSAR Model's Predictions, J. Mol. Graphics Modell. 2005, 23(6), 503-523

[DOI: 10.1016/j.jmgm.2005.03.003]

The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

Fraga-Dubreuil Joan. Catalytic selective partial oxidations using O2 in supercritical water: the continuous synthesis of carboxylic acids, Green Chemistry, 2007

[DOI: 10.1039/b706730e]

O'Brien Peter. Basic instinct: design, synthesis and evaluation of (+)-sparteine surrogates for asymmetric synthesis, Chemical Communications, 2008

[DOI: 10.1039/b711420f]

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

User Data

experimental physchem properties

Melting Point: -96

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

Melting Point: -96 C

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: 152-154

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: 306F

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: 151 C

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: 46(114F)

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: 96F

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: 43 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

Freezing Point: -141F

No description available

Specific Gravity: 0.864

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

Specific Gravity: 0.86

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: 1.4910

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

logP: 3.66

No description available

Solubility: Insoluble

No description available

Solubility: -3.27

No description available

Ionization Potential: 8.75 eV

No description available

Vapor Pressure: 8 mmHg

No description available

miscellaneous

Appearance: Colorless liquid with a sharp, penetrating, aromatic odor.

Visual appearance of the given substance.

Appearance: colourless liquid

Visual appearance of the given substance.

Stability: Stable, but may form peroxides in storage if in contact withthe air. Test for the presence of peroxides before heating ordistilling. Combustible. Incompatible with strong oxidizing agents.

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

Toxicity: ORL-RAT LD50 1400 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: DANGER: FLAMMABLE, irritates skin and eyes

See Chemical Safety

Safety: Safety glasses, adequate ventilation.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, skin absorption, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, mucous membrane; dermatitis; headache, narcosis, coma

No description available

Target Organs: Eyes, skin, respiratory system, central nervous system

No description available

Incompatibilities and Reactivities: Oxidizers, nitric acid, sulfur acid [Note: Forms cumene hydroperoxide upon long exposure to air.]

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation

No description available

Exposure Limits: NIOSH REL : TWA 50 ppm (245 mg/m 3 ) [skin] OSHA PEL : TWA 50 ppm (245 mg/m 3 ) [skin]

No description available

Names and Synonyms

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

benzene, (1-methylethyl)-

Benzene, isopropyl-

Isopropylbenzen

Isopropylbenzene [Wiki]

Isopropyl-benzol

METHYLETHYLBENZENE

propan-2-ylbenzene

Propane, 2-phenyl-

(1-Methylethyl)benzene

(propan-2-yl)benzene

More...

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:	3.56	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.56	ACD/LogD (pH 7.4):	3.56
ACD/BCF (pH 5.5):	297.44	ACD/BCF (pH 7.4):	297.44
ACD/KOC (pH 5.5):	2051.47	ACD/KOC (pH 7.4):	2051.47
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	0 Å²
Index of Refraction:	1.491	Molar Refractivity:	40.43 cm³
Molar Volume:	139.5 cm³	Polarizability:	16.03 10^-24cm³
Surface Tension:	28.4 dyne/cm	Density:	0.861 g/cm³
Flash Point:	31.1 °C	Enthalpy of Vaporization:	37.32 kJ/mol
Boiling Point:	152.4 °C at 760 mmHg	Vapour Pressure:	4.48 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.45
    Log Kow (Exper. database match) =  3.66
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -96 deg C
    BP  (exp database):  152.4 deg C
    VP  (exp database):  4.50E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  75.03
       log Kow used: 3.66 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  61.3 mg/L (25 deg C)
        Exper. Ref:  SANEMASA,I ET AL. (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.85 mg/L
    Wat Sol (Exper. database match) =  61.30
       Exper. Ref:  SANEMASA,I ET AL. (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-002  atm-m3/mole
   Group Method:   1.23E-002  atm-m3/mole
   Exper Database: 1.15E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.567E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (exp database)
  Log Kaw used:  -0.328  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.988
      Log Koa (experimental database):  3.980

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8731
   Biowin2 (Non-Linear Model)     :   0.9754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8807  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3867
   Biowin6 (MITI Non-Linear Model):   0.4894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3366
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0270
     BioHC Half-Life (days)     :  10.6425

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  600 Pa (4.5 mm Hg)
  Log Koa (Exp database): 3.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-009 
       Octanol/air (Koa) model:  2.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-007 
       Mackay model           :  4E-007 
       Octanol/air (Koa) model:  1.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9005 E-12 cm3/molecule-sec
      Half-Life =     1.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.2
      Log Koc:  2.912 

 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 = 2.118 (BCF = 131.3)
       log Kow used: 3.66 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0115 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.175  hours
    Half-Life from Model Lake :      104.7  hours   (4.364 days)

 Removal In Wastewater Treatment:
    Total removal:              83.38  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    10.89  percent
    Total to Air:               72.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.3             39.5         1000       
   Water     24.2            360          1000       
   Soil      65              720          1000       
   Sediment  1.5             3.24e+003    0          
     Persistence Time: 257 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7, 5, 0, 0, 6, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	1.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.56
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.20
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.17
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.06
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	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
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	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
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

Spectra

Feedback

Date	Severity	Status	Feedback
26/09/2009 16:18:23	Normal	Fixed	A large number of the given CAS RNs are wrong, they point in puchem to propan-2-ylbenzene. 98-82-8 is the correct one Verdict: cleaned up many incorrect Cas nos
02/04/2008 05:13:14	Normal	Fixed	Names: o-Methylethylbenzene, m-Methylethylbenzene, p-Methylethylbenzene Verdict: Names removed
02/04/2008 05:05:51	Normal	Fixed	Name: 4-Methylethylbenzene ??? Verdict: Names removed