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Search term: MWOOGOJBHIARFG-UHFFFAOYAS
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Vanillin is an organic compound with the molecular formula C 8H 8O 3. Its functional groups include aldehyde, ether, and phenol. It is the primary component of the extract of the vanilla bean. It is also found in roasted coffee and the Chinese red pine. Synthetic vanillin, instead of natural vanilla extract, is sometimes used as a flavoring agent in foods, beverages, and pharmaceuticals.
Methyl vanillin is used by the food industry as well as ethylvanillin. The ethyl is more expensive but has a stronger note. It differs from vanillin by having an ethoxy group (–O–CH 2CH 3) instead of a methoxy group (–O–CH 3).
Natural "vanilla extract" is a mixture of several hundred different compounds in addition to vanillin. Artificial vanilla flavoring is a solution of pure vanillin, usually of synthetic origin. Because of the scarcity and expense of natural vanilla extract, there has long been interest in the synthetic preparation of its predominant component. The first commercial synthesis of vanillin began with the more readily available natural compound eugenol. Today, artificial vanillin is made from either guaiacol or from lignin, a constituent of wood which is a byproduct of the paper industry.
Lignin-based artificial vanilla flavoring is alleged to have a richer flavor profile than oil-based flavoring; the difference is due to the presence of acetovanillone in the lignin-derived product, an impurity not found in vanillin synthesized from guaiacol.
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Links & References
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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.
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This book takes the reader on a fascinating fragrant journey around the world to some of the exciting places the author has visited during his 30 years of olfactory research. Following an introductory section to the world of natural scents, including their biological meaning and history, the fragrance and flavor chemist, Roman Kaiser, who is renowned for his 'headspace' analytical technique, revisits some memorable scents.
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User Data
- experimental physchem properties
- miscellaneous
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
204-465-2
[EINECS/ELINCS]
4-Hydroxy-3-methoxybenzaldehyd
4-Hydroxy-3-méthoxybenzaldéhyde
benzaldehyde, 4-hydroxy-3-methoxy-
Vanilline
121-33-5
[RN]
3-methoxy-4-hydroxybenzaldehyde
472792
[Beilstein]
4-formyl-2-methoxyphenol
4-Hydroxy-3-methoxybenzaldehyde
More...
4-Hydroxy-3-methoxy-benzaldehyde
4-hydroxy-m-anisaldehyde
C100058
Lioxin
methylprotocatechuic aldehyde
p-hydroxy-m-methoxybenzaldehyde
p-vanillin
vaniline
vanillaldehyde
vanillic aldehyde
Vanillin
[Wiki]
Zimco
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
1.19
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
1.19
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ACD/LogD (pH 7.4): |
1.04
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ACD/BCF (pH 5.5): |
4.68
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ACD/BCF (pH 7.4): |
3.32
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ACD/KOC (pH 5.5): |
104.89
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ACD/KOC (pH 7.4): |
74.48
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#H bond acceptors: |
3
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#H bond donors: |
1
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#Freely Rotating Bonds: |
3
|
Polar Surface Area: |
46.53
Å2
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Index of Refraction: |
1.587
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Molar Refractivity: |
41.56
cm3
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Molar Volume: |
123.5
cm3
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Polarizability: |
16.47
10-24cm3
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Surface Tension: |
47.3
dyne/cm
|
Density: |
1.231
g/cm3
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Flash Point: |
117.6
°C
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Enthalpy of Vaporization: |
54.25
kJ/mol
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Boiling Point: |
282.6
°C at 760 mmHg
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Vapour Pressure: |
0.00194
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.05
Log Kow (Exper. database match) = 1.21
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 274.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000447 (Modified Grain method)
MP (exp database): 81.5 deg C
BP (exp database): 285 deg C
VP (exp database): 1.18E-04 mm Hg at 25 deg C
Subcooled liquid VP: 0.000427 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): 6875
log Kow used: 1.21 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.1e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11030 mg/L
Wat Sol (Exper. database match) = 11000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.27E-011 atm-m3/mole
Group Method: 2.81E-009 atm-m3/mole
Exper Database: 2.15E-09 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.302E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.21 (exp database)
Log Kaw used: -7.056 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.266
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2075
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8835 (weeks )
Biowin4 (Primary Survey Model) : 3.9417 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9554
Biowin6 (MITI Non-Linear Model): 0.9555
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8515
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): 0.0569 Pa (0.000427 mm Hg)
Log Koa (Koawin est ): 8.266
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.27E-005
Octanol/air (Koa) model: 4.53E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0019
Mackay model : 0.0042
Octanol/air (Koa) model: 0.00361
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.3410 E-12 cm3/molecule-sec
Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.694 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.00305 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 38.45
Log Koc: 1.585
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 = 0.232 (BCF = 1.705)
log Kow used: 1.21 (expkow database)
Volatilization from Water:
Henry LC: 2.15E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.359E+005 hours (1.4E+004 days)
Half-Life from Model Lake : 3.664E+006 hours (1.527E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.0451 9.39 1000
Water 33 360 1000
Soil 66.9 720 1000
Sediment 0.0696 3.24e+003 0
Persistence Time: 607 hr
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