2D

3D

Save

Zoom

hexanedione

ChemSpider ID: 18563
Molecular Formula: C₆H₁₀O₂
Average mass: 114.142403 Da
Monoisotopic mass: 114.068077 Da
Systematic name

2,3-Hexanedione
SMILES and InChIs

SMILES:

O=C(C(=O)CCC)C Copied

Std. InChI:

InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3 Copied

Std. InChIKey:

MWVFCEVNXHTDNF-UHFFFAOYSA-N Copied
Cite this record
CSID:18563, http://www.chemspider.com/Chemical-Structure.18563.html (accessed 13:25, May 24, 2013) Copied

Names and Identifiers

ChemSpider Searches

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

-30 deg C (-30 °C) Alfa Aesar

Experimental Boiling Point:

127-128 deg C (127-128 °C) Alfa Aesar

128 °C Food and Agriculture Organization of the United Nations

Experimental Flash Point:

28 deg C (28 °C) Alfa Aesar

Experimental Refraction Index:

1.413 Alfa Aesar

1.409-1.419 Food and Agriculture Organization of the United Nations

Miscellaneous

Appearance:

yellow, oily liquid with a butter-sweet odour Food and Agriculture Organization of the United Nations

Safety:

DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar

IRRITANT Alfa Aesar

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	-0.321	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.32	ACD/LogD (pH 7.4):	-0.32
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	15.94	ACD/KOC (pH 7.4):	15.94
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	34.14 Å²
Index of Refraction:	1.406	Molar Refractivity:	29.905 cm³
Molar Volume:	121.816 cm³	Polarizability:	11.855 10^-24cm³
Surface Tension:	28.3120002746582 dyne/cm	Density:	0.937 g/cm³
Flash Point:	32.778 °C	Enthalpy of Vaporization:	36.286 kJ/mol
Boiling Point:	124.971 °C at 760 mmHg	Vapour Pressure:	12.4399995803833 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.113e+005
       log Kow used: -0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.083E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -4.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6932
   Biowin2 (Non-Linear Model)     :   0.8002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9469  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4722
   Biowin6 (MITI Non-Linear Model):   0.5320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  357 Pa (2.68 mm Hg)
  Log Koa (Koawin est  ): 4.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-009 
       Octanol/air (Koa) model:  7.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.03E-007 
       Mackay model           :  6.72E-007 
       Octanol/air (Koa) model:  6.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7735 E-12 cm3/molecule-sec
      Half-Life =     2.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.87E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.516
      Log Koc:  0.181 

 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: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1799  hours   (74.94 days)
    Half-Life from Model Lake : 1.971E+004  hours   (821.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.91            53.8         1000       
   Water     44.1            360          1000       
   Soil      52.9            720          1000       
   Sediment  0.081           3.24e+003    0          
     Persistence Time: 406 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ADA, adenosine deaminase	1stw	0.45
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.40
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.35
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.14
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVPR, HIV protease	1hpx	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00

Want to comment
on this record?

hexanedione

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Articles

Chemical Vendors

Data Sources

Patents

RSC Databases

Medical Subject Headings Classification

Pharmacological Links

SimBioSys LASSO

Want to commenton this record?

hexanedione

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?