InChI=1/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

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Search term: CBOQJANXLMLOSS-UHFFFAOYAD
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Inherent Properties, Identifiers and References

ChemSpider ID:	8154
Empirical Formula:	C₉H₁₀O₃
Molecular Weight:	166.1739
Nominal Mass:	166 Da
Average Mass:	166.1739 Da
Monoisotopic Mass:	166.062994 Da

Systematic Name:

3-ethoxy-4-hydroxy-benzaldehyde

SMILES:

O=Cc1cc(OCC)c(O)cc1

InChI:

InChI=1/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

InChIKey:

CBOQJANXLMLOSS-UHFFFAOYAD

Std. InChI:

InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3

Std. InChIKey:

CBOQJANXLMLOSS-UHFFFAOYSA-N

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Wikipedia Article(s)

Ethylvanillin is the organic compound with the formula (C₂H₅O)(HO)C₆H₃CHO. This colourless solid consists of a benzene ring with hydroxyl, ethoxy, and formyl groups on the 4, 3, and 1 positions, respectively. Read more... or Edit at Wikipedia...

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Supplemental Information

User Data

experimental physchem properties

Melting Point: 76-78

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: 285

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: 285

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: 127(260F)

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

miscellaneous

Appearance: colourless or slightly yellow crystal flakes with an intense vanilla odour

Visual appearance of the given substance.

Safety: WARNING: Irritates skin and eyes, harmful if swallowed

See Chemical Safety

Names and Synonyms

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

3-Ethoxy-4-hydroxybenzaldehyde

benzaldehyde, 3-ethoxy-4-hydroxy-

1073761 [Beilstein]

121-32-4 [RN]

204-464-7 [EINECS/ELINCS]

2-Ethoxy-4-formylphenol

3-Ethoxy protocatechualdehyde

3-Ethoxy-4-hydroxybenzaldehyde 99%

3-ethoxyprotocatechualdehyde

4-08-00-01765 (Beilstein Handbook Reference) [Beilstein]

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:	1.72	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.72	ACD/LogD (pH 7.4):	1.6
ACD/BCF (pH 5.5):	11.88	ACD/BCF (pH 7.4):	9.1
ACD/KOC (pH 5.5):	204.35	ACD/KOC (pH 7.4):	156.67
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.573	Molar Refractivity:	46.19 cm³
Molar Volume:	140 cm³	Polarizability:	18.31 10^-24cm³
Surface Tension:	45.5 dyne/cm	Density:	1.186 g/cm³
Flash Point:	119 °C	Enthalpy of Vaporization:	55.62 kJ/mol
Boiling Point:	295.1 °C at 760 mmHg	Vapour Pressure:	0.000884 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.55
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  Bazaco,JF & Coca,CM (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000293  (Modified Grain method)
    MP  (exp database):  77.5 deg C
    BP  (exp database):  294 deg C
    VP  (exp database):  1.04E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 3.44E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2867
       log Kow used: 1.58 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2820 mg/L (25 deg C)
        Exper. Ref:  JIN,LJ ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3498.4 mg/L
    Wat Sol (Exper. database match) =  2820.00
       Exper. Ref:  JIN,LJ ET AL. (1998)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-010  atm-m3/mole
   Group Method:   3.79E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.235E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (exp database)
  Log Kaw used:  -8.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2008
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9214  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9631
   Biowin6 (MITI Non-Linear Model):   0.9566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8775
 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):  0.00459 Pa (3.44E-005 mm Hg)
  Log Koa (Koawin est  ): 9.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6848 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.92
      Log Koc:  1.851 

 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 = 0.517 (BCF = 3.285)
       log Kow used: 1.58 (expkow database)

 Volatilization from Water:
    Henry LC:  3.79E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.991E+005  hours   (8298 days)
    Half-Life from Model Lake : 2.173E+006  hours   (9.052E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0718          7.85         1000       
   Water     28.8            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 626 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 1, 2, 3, 3, 2, 1, 6, 0, 1, 1, 0, 0, 0, 0

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