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Methylparaben
99-76-3 | DTXSID4022529

Searched by Approved Name: Found 1 result for 'Methylparaben'.

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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: Methyl 4-hydroxybenzoate

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

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

InChIKey: LXCFILQKKLGQFO-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/DTXSID4022529 (accessed July 16, 2018), Methylparaben

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

1.96 (1)

1.91 (5)

-

1.91

1.96

1.63 to 2.15

-

Water Solubility

1.64e-02 (1)

3.36e-02 (4)

-

2.57e-02

1.64e-02

9.21e-03 to 7.36e-02

mol/L

Density

-

1.20 (2)

-

1.20

-

1.20 to 1.21

g/cm^3

Flash Point

-

115 (2)

-

115

-

113 to 116

°C

Melting Point

128 (9)

83.2 (4)

127

84.0

126 to 131

51.5 to 113

°C

Boiling Point

278 (3)

266 (5)

280

266

275 to 280

252 to 284

°C

Surface Tension

-

42.3 (2)

-

42.3

-

38.7 to 45.8

dyn/cm

Thermal Conductivity

-

150 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.56e-03 (4)

-

4.42e-03

-

1.08e-03 to 8.32e-03

mmHg

Viscosity

-

7.03 (1)

- - - -

cP

LogKoa: Octanol-Air

8.57 (1)

7.06 (1)

- - - - -

Henry's Law

-

6.45e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

39.9 (1)

- - - -

cm^3

Molar Volume

-

126 (1)

- - - -

cm^3

Polarizability

-

15.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.96 (1)

-

1.96

Predicted

1.91 (5)

1.91

1.63 to 2.15

Experimental

Source

Result

PhysPropNCCT

1.96

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.00

Not Available

Not Available

NICEATM

1.63

Not Available

Available

ACD/Labs Consensus

2.15

Not Available

Not Available

ACD/Labs

1.87

Not Available

Not Available

OPERA

1.91

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.64e-02 (1)

-

1.64e-02

Predicted

3.36e-02 (4)

2.57e-02

9.21e-03 to 7.36e-02

Experimental

Source

Result

PhysPropNCCT

1.64e-02 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.93e-02 mol/L

Not Available

Not Available

NICEATM

7.36e-02 mol/L

Not Available

Available

OPERA

9.21e-03 mol/L

OPERA Model Report

Available

TEST

1.22e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.20 (2)

1.20

1.20 to 1.21

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.21 g/cm^3

Not Available

Not Available

TEST

1.20 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

115 (2)

115

113 to 116

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

116 °C

Not Available

Not Available

TEST

113 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

128 (9)

127

126 to 131

Predicted

83.2 (4)

84.0

51.5 to 113

Boiling Point

Average

Median

Range

Experimental

278 (3)

280

275 to 280

Predicted

266 (5)

266

252 to 284

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

275 °C

Alfa Aesar

280 °C

Alfa Aesar

280 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

252 °C

Not Available

Not Available

NICEATM

284 °C

Not Available

Available

ACD/Labs

266 °C

Not Available

Not Available

TEST

255 °C

TEST Report

Not Available

OPERA

273 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

42.3 (2)

42.3

38.7 to 45.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.8 dyn/cm

Not Available

Not Available

TEST

38.7 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

150 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

150 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.56e-03 (4)

4.42e-03

1.08e-03 to 8.32e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.28e-03 mmHg

Not Available

Available

ACD/Labs

5.55e-03 mmHg

Not Available

Not Available

TEST

8.32e-03 mmHg

TEST Report

Not Available

OPERA

1.08e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.03 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental

8.57 (1)

-

-
Predicted

7.06 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

8.57

Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.06

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.45e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.45e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

39.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

126 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

126 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

15.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

15.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

56.1 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.12e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.49e-01 (1)

- - - -

days

Bioconcentration Factor

-

6.83 (3)

-

7.12

-

3.13 to 10.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

56.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

56.1 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.12e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.12e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.49e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.49e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

6.83 (3)

7.12

3.13 to 10.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

10.2

Not Available

Available

TEST

3.13

TEST Report

Not Available

OPERA

7.12

OPERA Model Report

Available

Found 69 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Methylparaben
Methyl 4-hydroxybenzoate
Benzoic acid, 4-hydroxy-, methyl ester
99-76-3 Active CAS-RN
Methyl paraben (Benzoic acid, 4-hydroxy-, methyl ester)
Benzoic acid, 4-hydroxy-, methyl ester
4-(Carbomethoxy)phenol
4-(Methoxycarbonyl)phenol
4-hidroxibenzoato de metilo
4-Hydroxybenzoate de methyle
4-HYDROXYBENZOESAEURE-METHYLESTER
4-Hydroxybenzoic acid methyl ester
BENZOATE, 4-HYDROXY-, METHYL
Benzoic acid, p-hydroxy-, methyl ester
Danisol M
Killitol
Maseptol
Mekkings M
Metaben
Metagin
Methaben
methyl 4-hydroxybenzoate
Methyl Butex
Methyl chemosept
METHYL ESTER OF P-HYDROXY BENZOIC ACID
METHYL PARABEN
Methyl Parasept
METHYL P-HYDROXYBENZOATE
Methyl-4-hydroxybenzoat
Methylben
Metoxyde
Nipagin
Nipagin M
NSC 3827
NSC 406127
Paraben M
PARIDOL
p-Carbomethoxyphenol
P-HYDROXYBENZOIC ACID METHYL ESTER
p-Methoxycarbonylphenol
Preserval
Preserval M
Solbrol
Solbrol M
Tegosept M
Aseptoform
BRN 0509801
Caswell No. 573PP
EINECS 202-785-7
EPA Pesticide Chemical Code 061201
FEMA Number 2710
Methylester kyseliny p-hydroxybenzoove
UNII-A2I8C7HI9T FDA Registry Number
E 218
E218
FEMA No. 2710
INS No. 218
INS number 218
Methyl ester of p-hydroxybenzoic acid
Methyl p-oxybenzoate
Methyl parahydroxybenzoate
Methyl-p-hydroxybenzoate
P-Hydroxybenzoic acid, methyl ester
P-Hydroxybenzoic methyl ester
p-Oxybenzoesauremethylester
p-methoxycarbonylphenol
1000398-37-7 Deleted CAS-RN
156291-94-0 Deleted CAS-RN
58339-84-7 Deleted CAS-RN
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Download as:

National Health and Nutrition Examination Survey (NHANES) Inferences (mg/kg-bw/day)

Lower 95th Limit

Upper 95th Limit

Median

Ages 6-11

6.82e-04

1.01e-03

8.28e-04

Ages 12-19

5.95e-04

9.45e-04

7.48e-04

Ages 20-65

9.65e-04

1.24e-03

1.09e-03

Ages 65+

5.12e-04

7.95e-04

6.36e-04

BMI > 30

6.57e-04

8.41e-04

7.44e-04

BMI < 30

9.81e-04

1.14e-03

1.06e-03

Repro. Age Females

1.72e-03

2.20e-03

1.94e-03

Females

1.51e-03

1.89e-03

1.68e-03

Males

4.64e-04

5.89e-04

5.25e-04

Total

8.95e-04

1.01e-03

9.53e-04

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286th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.88e-05

2.00e-03

Ages 12-19

1.79e-05

8.89e-04

Ages 20-65

1.85e-05

1.11e-03

Ages 65+

1.35e-05

1.25e-03

BMI > 30

1.46e-05

1.30e-03

BMI < 30

2.05e-05

1.63e-03

Repro. Age Females

3.29e-05

2.06e-03

Females

2.37e-05

1.44e-03

Males

1.55e-05

1.14e-03

Total

1.98e-05

1.09e-03

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