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4-Hydroxy-3-methoxybenzaldehyde
121-33-5 | DTXSID0021969

Searched by Approved Name: Found 1 result for '4-Hydroxy-3-methoxybenzaldehyde'.

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Intrinsic Properties

Molecular Formula: C8H8O3

Average Mass: 152.149 g/mol

Monoisotopic Mass: 152.047344 g/mol

Structural Identifiers

IUPAC Name: 4-Hydroxy-3-methoxybenzaldehyde

SMILES: COC1=C(O)C=CC(C=O)=C1

InChI String: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID0021969 (accessed April 24, 2018), 4-Hydroxy-3-methoxybenzaldehyde

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

1.21 (1)

1.10 (5)

-

1.15

1.21

8.24e-01 to 1.29

-

Water Solubility

7.23e-02 (1)

7.10e-02 (4)

-

4.09e-02

7.23e-02

1.73e-02 to 1.85e-01

mol/L

Density

-

1.25 (2)

-

1.25

-

1.23 to 1.27

g/cm^3

Flash Point

-

116 (2)

-

116

-

113 to 118

°C

Melting Point

82.1 (11)

82.9 (4)

82.0

83.4

81.5 to 83.0

71.6 to 93.5

°C

Boiling Point

285 (4)

280 (5)

285

283

285

273 to 287

°C

Surface Tension

-

44.6 (2)

-

44.6

-

41.9 to 47.3

dyn/cm

Thermal Conductivity

-

153 (1)

- - - -

mW/(m*K)

Vapor Pressure

1.18e-04 (1)

1.31e-03 (4)

-

9.90e-04

1.18e-04

2.00e-05 to 3.26e-03

mmHg

Viscosity

-

6.03 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.48 (1)

- - - - -

Henry's Law

-

1.84e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

41.6 (1)

- - - -

cm^3

Molar Volume

-

124 (1)

- - - -

cm^3

Polarizability

-

16.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.21 (1)

-

1.21

Predicted

1.10 (5)

1.15

8.24e-01 to 1.29

Experimental

Source

Result

PhysPropNCCT

1.21

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.05

Not Available

Not Available

NICEATM

8.24e-01

Not Available

Available

ACD/Labs Consensus

1.29

Not Available

Not Available

ACD/Labs

1.19

Not Available

Not Available

OPERA

1.15

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

7.23e-02 (1)

-

7.23e-02

Predicted

7.10e-02 (4)

4.09e-02

1.73e-02 to 1.85e-01

Experimental

Source

Result

PhysPropNCCT

7.23e-02 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.52e-02 mol/L

Not Available

Not Available

NICEATM

1.85e-01 mol/L

Not Available

Available

TEST

1.73e-02 mol/L

TEST Report

Not Available

OPERA

3.67e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.25 (2)

1.25

1.23 to 1.27

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.23 g/cm^3

Not Available

Not Available

TEST

1.27 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

116 (2)

116

113 to 118

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

118 °C

Not Available

Not Available

TEST

113 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

82.1 (11)

82.0

81.5 to 83.0

Predicted

82.9 (4)

83.4

71.6 to 93.5

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

81.5 °C

Jean-Claude Bradley Open Melting Point Dataset

82.0 °C

Oxford University Chemical Safety Data (No longer updated)

82.0 °C

TCI

83.0 °C

Indofine

82.0 °C

Biosynth

83.0 °C

Merck Millipore

82.0 °C

Alfa Aesar

82.0 °C

Alfa Aesar

82.0 °C

Manchester Organics

82.5 °C

PhysPropNCCT

81.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

71.6 °C

Not Available

Not Available

NICEATM

76.4 °C

Not Available

Available

TEST

90.3 °C

TEST Report

Not Available

OPERA

93.5 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

285 (4)

285

285

Predicted

280 (5)

283

273 to 287

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

285 °C

Food and Agriculture Organization of the United Nations

285 °C

Biosynth

285 °C

PhysPropNCCT

285 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

274 °C

Not Available

Not Available

NICEATM

283 °C

Not Available

Available

ACD/Labs

283 °C

Not Available

Not Available

TEST

273 °C

TEST Report

Not Available

OPERA

287 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.6 (2)

44.6

41.9 to 47.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.3 dyn/cm

Not Available

Not Available

TEST

41.9 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

153 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

153 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

1.18e-04 (1)

-

1.18e-04

Predicted

1.31e-03 (4)

9.90e-04

2.00e-05 to 3.26e-03

Experimental

Source

Result

PhysPropNCCT

1.18e-04 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.00e-05 mmHg

Not Available

Available

ACD/Labs

1.94e-03 mmHg

Not Available

Not Available

TEST

3.26e-03 mmHg

TEST Report

Not Available

OPERA

3.99e-05 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

6.03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

6.03 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.48

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.84e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.84e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

41.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

124 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

124 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

16.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

16.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

63.8 (2)

-

63.8

-

38.7 to 88.8

L/kg

Atmos. Hydroxylation Rate

-

1.09e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.23e-01 (1)

- - - -

days

Bioaccumulation Factor

-

2.05 (1)

- - - - -

Bioconcentration Factor

-

2.47 (4)

-

2.49

-

5.54e-02 to 4.85

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

63.8 (2)

63.8

38.7 to 88.8

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

38.7 L/kg

Not Available

Not Available

OPERA

88.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.09e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.09e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.23e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.23e-01 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

2.05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.05

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.47 (4)

2.49

5.54e-02 to 4.85

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.05

Not Available

Not Available

EPISUITE

2.92

Not Available

Not Available

NICEATM

5.54e-02

Not Available

Available

OPERA

4.85

OPERA Model Report

Available

Found 60 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Hydroxy-3-methoxybenzaldehyde
Benzaldehyde, 4-hydroxy-3-methoxy-
121-33-5 Active CAS-RN
Vanillin
4-08-00-01763 Beilstein Registry Number
Benzaldehyde, 4-hydroxy-3-methoxy-
2-Methoxy-4-formylphenol
3-Methoxy-4-hydroxybenzaldehyde
3-METHOXY-4-HYDROXY-BENZALDEHYDE
4-Formyl-2-methoxyphenol
4-Hydroxy-5-methoxybenzaldehyde
4-Hydroxy-m-anisaldehyde
m-Methoxy-p-hydroxybenzaldehyde
NSC 15351
NSC 403658
NSC 48383
p-Hydroxy-m-methoxybenzaldehyde
p-Vanillin
Rhovanil
Vanillaldehyde
Vanillic aldehyde
VANILLIN CRYSTAL
vanillina
Vanilline
BRN 0472792
EINECS 204-465-2
FEMA No. 3107
Methylprotocatechuic aldehyde
Protocatechualdehyde, methyl-
Protocatechualdehyde 3-methyl ether
UNII-CHI530446X FDA Registry Number
3-Methoxy-4-hydroxybenzaldehyde (vanillin)
4-Hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin
4-Hydroxy-3-methoxybenzaldehyde (ACD/Name 4.0)
4-Hydroxy-3-methoxybenzaldehyde (vanillin)
4-hydroxy 3-methoxybenzaldehyde
4-hydroxy-3-methoxy-benzaldehyde
Benzaldehyde, 4-hydroxy-3-methoxy-
Lioxin
Methyl-Protocatechualdehyde
Methylprotcatechuic aldehyde
Oleo-Resins vanilla
Oleo-Resins vanilla-bean
Oleoresin vanilla
Propenylguaethol
Protocatechualdehyde 3-methyl ether
Vanilin
Vanilla
Vanilla oleoresin
Vanilla oleoresin (vanilla SPP)
Vanillin (3-methoxy-4-hydroxy- benzaldehyde)
Vanillin (NF)
Vanillin (natural)
Vanillin [usan]
Vanillin sodium salt
Zimco
m-Anisaldehyde, 4-hydroxy-
trans-2-Ethoxy-5-(1-propenyl)phenol
52447-63-9 Deleted CAS-RN
8014-42-4 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

220th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.97e-05

2.56e-03

Ages 12-19

3.31e-05

1.89e-03

Ages 20-65

3.47e-05

2.01e-03

Ages 65+

2.50e-05

1.63e-03

BMI > 30

2.83e-05

1.67e-03

BMI < 30

3.56e-05

2.63e-03

Repro. Age Females

4.79e-05

3.62e-03

Females

3.86e-05

3.09e-03

Males

3.77e-05

2.07e-03

Total

3.08e-05

2.29e-03

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