InChI=1/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7+

Advertisements

1 hit(s) found in 0.08 seconds
Search term: IRUCBBFNLDIMIK-BQYQJAHWBK
Found by InChIKey (full match)

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	4512642
Empirical Formula:	C₈H₁₆
Molecular Weight:	112.2126
Nominal Mass:	112 Da
Average Mass:	112.2126 Da
Monoisotopic Mass:	112.125201 Da

Systematic Name:

(E)-oct-4-ene

SMILES:

C(=C/CCC)\CCC

InChI:

InChI=1/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7+

InChIKey:

IRUCBBFNLDIMIK-BQYQJAHWBK

Std. InChI:

InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7+

Std. InChIKey:

IRUCBBFNLDIMIK-BQYQJAHWSA-N

Associated Data Sources and Commercial Suppliers

Filter

Patents

PubMed Articles

Disclaimer (Details...)

Supplemental Information

User Data

experimental physchem properties

Boiling Point: 122-123

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: 122-123

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: 21(70F)

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: 21(70F)

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: 0.715

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: 0.715

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: 1.4120

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

Refraction Index: 1.4120

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

Safety: DANGER: FLAMMABLE, causes CNS effects, irritates skin & eyes

See Chemical Safety

Safety: DANGER: FLAMMABLE, causes CNS effects, irritates skin & eyes

See Chemical Safety

Names and Synonyms

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

(4E)-Oct-4-ene

(E)-4-Octene

271-211-5 [EINECS/ELINCS]

4-octene

4-octene, (4E)-

4-Octene, (E)-

68526-54-5 [RN]

Oct-4-ene

14850-23-8 [RN]

209-780-9 [EINECS/ELINCS]

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:	4.49	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.49	ACD/LogD (pH 7.4):	4.49
ACD/BCF (pH 5.5):	1516.63	ACD/BCF (pH 7.4):	1516.63
ACD/KOC (pH 5.5):	6583.71	ACD/KOC (pH 7.4):	6583.71
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	0 Å²
Index of Refraction:	1.421	Molar Refractivity:	39.16 cm³
Molar Volume:	154.2 cm³	Polarizability:	15.52 10^-24cm³
Surface Tension:	22.9 dyne/cm	Density:	0.727 g/cm³
Flash Point:	21.1 °C	Enthalpy of Vaporization:	34.41 kJ/mol
Boiling Point:	120.9 °C at 760 mmHg	Vapour Pressure:	17.9 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -93.8 deg C
    BP  (exp database):  122.3 deg C
    VP  (exp database):  1.78E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.69
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-001  atm-m3/mole
   Group Method:   8.88E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  1.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9110
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5479  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2240  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5892
   Biowin6 (MITI Non-Linear Model):   0.7503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0016
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5483
     BioHC Half-Life (days)     :   3.5345

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.37E+003 Pa (17.8 mm Hg)
  Log Koa (Koawin est  ): 2.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-009 
       Octanol/air (Koa) model:  9.25E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-008 
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  7.4E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3298 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.9298 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.093 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.862 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.34E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 2.423 (BCF = 264.5)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.746 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      100.6  hours   (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.70  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    18.93  percent
    Total to Air:               80.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.18            1.34         1000       
   Water     72.7            208          1000       
   Soil      18.3            416          1000       
   Sediment  6.74            1.87e+003    0          
     Persistence Time: 66.9 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14, 0, 0, 2, 0, 0, 0, 0, 2, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.42
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.38
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.29
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.13
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.08
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	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
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	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
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	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	TK, thymidine kinase	1kim	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00