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Butylparaben
94-26-8 | DTXSID3020209

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

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Intrinsic Properties

Molecular Formula: C11H14O3

Average Mass: 194.23 g/mol

Monoisotopic Mass: 194.094294 g/mol

Structural Identifiers

IUPAC Name: Butyl 4-hydroxybenzoate

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

InChI String: InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

InChIKey: QFOHBWFCKVYLES-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/DTXSID3020209 (accessed July 16, 2018), Butylparaben

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

3.57 (1)

3.31 (5)

-

3.26

3.57

3.18 to 3.47

-

Water Solubility

1.07e-03 (1)

9.72e-04 (4)

-

8.57e-04

1.07e-03

8.19e-04 to 1.36e-03

mol/L

Density

-

1.11 (2)

-

1.11

-

1.11 to 1.12

g/cm^3

Flash Point

-

127 (2)

-

127

-

125 to 129

°C

Melting Point

69.5 (9)

68.3 (4)

69.0

72.3

68.0 to 72.0

46.8 to 81.8

°C

Boiling Point

157 (1)

295 (5)

-

300

157

271 to 317

°C

Surface Tension

-

39.9 (2)

-

39.9

-

37.7 to 42.1

dyn/cm

Thermal Conductivity

-

146 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

9.57e-04 (4)

-

9.35e-04

-

2.32e-06 to 1.95e-03

mmHg

Viscosity

-

13.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.64 (1)

- - - - -

Henry's Law

-

2.92e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

53.8 (1)

- - - -

cm^3

Molar Volume

-

175 (1)

- - - -

cm^3

Polarizability

-

21.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

3.57 (1)

-

3.57

Predicted

3.31 (5)

3.26

3.18 to 3.47

Experimental

Source

Result

PhysPropNCCT

3.57

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.47

Not Available

Not Available

NICEATM

3.26

Not Available

Available

ACD/Labs Consensus

3.18

Not Available

Not Available

ACD/Labs

3.46

Not Available

Not Available

OPERA

3.18

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.07e-03 (1)

-

1.07e-03

Predicted

9.72e-04 (4)

8.57e-04

8.19e-04 to 1.36e-03

Experimental

Source

Result

PhysPropNCCT

1.07e-03 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.19e-04 mol/L

Not Available

Not Available

NICEATM

1.36e-03 mol/L

Not Available

Available

TEST

8.22e-04 mol/L

TEST Report

Not Available

OPERA

8.92e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.11 (2)

1.11

1.11 to 1.12

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.11 g/cm^3

Not Available

Not Available

TEST

1.12 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

127 (2)

127

125 to 129

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

129 °C

Not Available

Not Available

TEST

125 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

69.5 (9)

69.0

68.0 to 72.0

Predicted

68.3 (4)

72.3

46.8 to 81.8

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

72.0 °C

Jean-Claude Bradley Open Melting Point Dataset

68.5 °C

Jean-Claude Bradley Open Melting Point Dataset

69.0 °C

TCI

70.0 °C

Biosynth

68.0 °C

Alfa Aesar

69.0 °C

Alfa Aesar

69.0 °C

MolMall

71.5 °C

PhysPropNCCT

68.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

81.5 °C

Not Available

Not Available

NICEATM

63.2 °C

Not Available

Available

TEST

46.8 °C

TEST Report

Not Available

OPERA

81.8 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

157 (1)

-

157

Predicted

295 (5)

300

271 to 317

Experimental

Source

Result

Food and Agriculture Organization of the United Nations

157 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

300 °C

Not Available

Not Available

NICEATM

317 °C

Not Available

Available

ACD/Labs

309 °C

Not Available

Not Available

TEST

276 °C

TEST Report

Not Available

OPERA

271 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.9 (2)

39.9

37.7 to 42.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.1 dyn/cm

Not Available

Not Available

TEST

37.7 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

146 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

146 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.57e-04 (4)

9.35e-04

2.32e-06 to 1.95e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.51e-03 mmHg

Not Available

Available

ACD/Labs

3.56e-04 mmHg

Not Available

Not Available

TEST

1.95e-03 mmHg

TEST Report

Not Available

OPERA

2.32e-06 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

13.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

13.4 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.64

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.92e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.92e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

53.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

175 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

175 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

21.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

68.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.76e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.50 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.38e-02 (1)

- - - -

days

Bioconcentration Factor

-

25.7 (3)

-

8.22

-

7.05 to 61.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

68.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

68.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.76e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.76e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.50 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.38e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.38e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

25.7 (3)

8.22

7.05 to 61.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

61.8

Not Available

Available

TEST

8.22

TEST Report

Not Available

OPERA

7.05

OPERA Model Report

Available

Found 49 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Butylparaben
Butyl 4-hydroxybenzoate
Benzoic acid, 4-hydroxy-, butyl ester
94-26-8 Active CAS-RN
Butyl 4-hydroxybenzoate
Butyl p-hydroxybenzoate
n-Butyl-p-hydroxybenzoate
Benzoic acid, 4-hydroxy-, butyl ester
4-(Butoxycarbonyl)phenol
4-hidroxibenzoato de butilo
4-Hydroxybenzoate de butyle
4-HYDROXYBENZOESAEURE-BUTYLESTER
4-Hydroxybenzoic acid butyl ester
Aseptoform Butyl
BENZOATE, 4-HYDROXY-, BUTYL
Benzoic acid, p-hydroxy-, butyl ester
Butoben
Butyl Butex
Butyl chemosept
BUTYL PARABEN
Butyl parabens
Butyl parasept
Butyl Tegosept
Butyl-4-hydroxybenzoat
Mekkings B
n-Butyl 4-hydroxybenzoate
n-Butyl p-hydroxybenzoate
n-Butylparaben
Nipabutyl
NSC 13164
NSC 8475
p-Hydroxybenzoic acid butyl ester
P-OXYBUTYLBENZOATE
Preserval B
Solbrol B
Tegosept B
Tegosept Butyl
BRN 1103741
n-Butyl hydroxybenzoate
n-Butyl parahydroxybenzoate
Butyl-Parasept
Caswell No. 130A
EINECS 202-318-7
EPA Pesticide Chemical Code 061205
FEMA No. 2203
FEMA Number 2203
UNII-3QPI1U3FV8 FDA Registry Number
Butylparaben (TN)
8068-49-3 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences (mg/kg-bw/day)

Lower 95th Limit

Upper 95th Limit

Median

Ages 6-11

8.36e-07

2.51e-06

1.44e-06

Ages 12-19

1.42e-06

3.00e-06

2.31e-06

Ages 20-65

1.72e-06

2.90e-06

2.33e-06

Ages 65+

6.77e-07

2.44e-06

1.49e-06

BMI > 30

1.29e-06

2.73e-06

2.03e-06

BMI < 30

1.33e-06

1.98e-06

1.62e-06

Repro. Age Females

4.96e-06

7.93e-06

6.23e-06

Females

3.62e-06

5.89e-06

4.63e-06

Males

2.64e-07

1.93e-06

9.31e-07

Total

1.09e-06

1.51e-06

1.28e-06

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323rd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.49e-05

1.06e-03

Ages 12-19

1.47e-05

7.85e-04

Ages 20-65

1.54e-05

1.33e-03

Ages 65+

1.12e-05

9.10e-04

BMI > 30

1.27e-05

1.09e-03

BMI < 30

1.71e-05

8.74e-04

Repro. Age Females

2.97e-05

2.99e-03

Females

2.37e-05

2.26e-03

Males

1.13e-05

9.62e-04

Total

1.51e-05

8.56e-04

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Executive Summary

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