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Syringin
118-34-3 | DTXSID2042438

Searched by CAS-RN: Found 1 result for '118-34-3'.

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Intrinsic Properties

Molecular Formula: C17H24O9

Average Mass: 372.37 g/mol

Monoisotopic Mass: 372.142032 g/mol

Structural Identifiers

IUPAC Name: 4-[(1E)-3-Hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside

SMILES: COC1=CC(\C=C\CO)=CC(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI String: InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1

InChIKey: QJVXKWHHAMZTBY-GCPOEHJPSA-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/DTXSID2042438 (accessed July 23, 2018), Syringin

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

-

-1.09 (5)

-

-1.22

-

-1.94 to -0.348

-

Water Solubility

-

4.26e-02 (4)

-

1.85e-02

-

2.19e-04 to 1.33e-01

mol/L

Density

-

1.49 (2)

-

1.49

-

1.42 to 1.57

g/cm^3

Flash Point

-

330 (2)

-

330

-

318 to 342

°C

Melting Point

-

192 (4)

-

184

-

157 to 244

°C

Boiling Point

643 (1)

471 (5)

-

470

643

305 to 643

°C

Surface Tension

-

59.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.48e-09 (4)

-

9.52e-11

-

2.00e-17 to 1.37e-08

mmHg

Viscosity

-

32.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.48 (1)

- - - - -

Henry's Law

-

1.61e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.62 (1)

- - - - -

Molar Refractivity

-

92.7 (1)

- - - -

cm^3

Molar Volume

-

263 (1)

- - - -

cm^3

Polarizability

-

36.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.09 (5)

-1.22

-1.94 to -0.348

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.22

Not Available

Not Available

NICEATM

-0.348

Not Available

Available

ACD/Labs Consensus

-1.28

Not Available

Not Available

ACD/Labs

-1.94

Not Available

Not Available

OPERA

-0.682

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.26e-02 (4)

1.85e-02

2.19e-04 to 1.33e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.33e-01 mol/L

Not Available

Not Available

NICEATM

2.19e-04 mol/L

Not Available

Available

OPERA

9.12e-03 mol/L

OPERA Model Report

Available

TEST

2.78e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.49 (2)

1.49

1.42 to 1.57

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.42 g/cm^3

Not Available

Not Available

TEST

1.57 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

330 (2)

330

318 to 342

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

342 °C

Not Available

Not Available

TEST

318 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

192 (4)

184

157 to 244

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

244 °C

Not Available

Not Available

NICEATM

157 °C

Not Available

Available

OPERA

190 °C

OPERA Model Report

Available

TEST

178 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

643 (1)

-

643

Predicted

471 (5)

470

305 to 643

Experimental

Source

Result

Biosynth

643 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

566 °C

Not Available

Not Available

NICEATM

305 °C

Not Available

Available

ACD/Labs

643 °C

Not Available

Not Available

OPERA

374 °C

OPERA Model Report

Available

TEST

470 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

59.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.48e-09 (4)

9.52e-11

2.00e-17 to 1.37e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.67e-11 mmHg

Not Available

Available

ACD/Labs

2.00e-17 mmHg

Not Available

Not Available

OPERA

1.37e-08 mmHg

OPERA Model Report

Available

TEST

1.54e-10 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

32.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

32.4 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.48

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.61e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.61e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.62

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

92.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

92.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

263 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

263 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

36.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

45.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.90e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.06e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.09 (3)

-

1.42

-

8.12e-04 to 1.86

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

45.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

45.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.90e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.90e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.06e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.06e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.09 (3)

1.42

8.12e-04 to 1.86

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.12e-04

Not Available

Available

TEST

1.42

TEST Report

Not Available

OPERA

1.86

OPERA Model Report

Available

Found 23 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Syringin
4-[(1E)-3-Hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside
beta-D-Glucopyranoside, 4-[(1E)-3-hydroxy-1-propen-1-yl]-2,6-dimethoxyphenyl
118-34-3 Active CAS-RN
Glucoside, 4-(3-hydroxypropenyl)-2,6-dimethoxyphenyl, D
Magmolenin A
NSC 287441
UNII-I6F5B11C96 FDA Registry Number
Sinapyl alcohol 4-O-glucoside
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]oxane-3,4,5-triol
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]tetrahydropyran-3,4,5-triol
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]tetrahydropyran-3,4,5-triol
(2S,3R,4S,5S,6R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol
Eleutheroside B
Ligustrin
Lilacin
MAGNOLENIN A
Methoxyconiferine
Syrigin
Syringenin
Syringoside
beta-Terpineol
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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