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Linolenic acid
463-40-1 | DTXSID7025506

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID7025506'.

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Intrinsic Properties

Molecular Formula: C18H30O2

Average Mass: 278.436 g/mol

Monoisotopic Mass: 278.224580 g/mol

Structural Identifiers

IUPAC Name: (9Z,12Z,15Z)-Octadeca-9,12,15-trienoic acid

SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O

InChI String: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-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/DTXSID7025506 (accessed April 22, 2018), Linolenic acid

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

6.46 (1)

6.52 (5)

-

6.50

6.46

6.02 to 7.30

-

Water Solubility

-

5.00e-05 (4)

-

3.36e-05

-

4.44e-07 to 1.32e-04

mol/L

Density

-

9.30e-01 (2)

-

9.30e-01

-

9.25e-01 to 9.36e-01

g/cm^3

Flash Point

-

264 (2)

-

264

-

252 to 276

°C

Melting Point

-13.8 (2)

38.6 (4)

-13.8

9.26

-16.5 to -11.0

3.91 to 132

°C

Boiling Point

-

384 (5)

-

374

-

354 to 443

°C

Surface Tension

-

29.3 (2)

-

29.3

-

23.7 to 34.9

dyn/cm

Thermal Conductivity

-

154 (1)

- - - -

mW/(m*K)

Vapor Pressure

5.40e-07 (1)

6.84e-07 (4)

-

5.47e-07

5.40e-07

4.24e-09 to 1.64e-06

mmHg

Viscosity

-

7.78 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

3.35e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.49 (1)

- - - - -

Molar Refractivity

-

87.2 (1)

- - - -

cm^3

Molar Volume

-

301 (1)

- - - -

cm^3

Polarizability

-

34.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

6.46 (1)

-

6.46

Predicted

6.52 (5)

6.50

6.02 to 7.30

Experimental

Source

Result

PhysPropNCCT

6.46

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.30

Not Available

Not Available

NICEATM

6.03

Not Available

Available

ACD/Labs Consensus

6.02

Not Available

Not Available

ACD/Labs

6.50

Not Available

Not Available

OPERA

6.75

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.00e-05 (4)

3.36e-05

4.44e-07 to 1.32e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.44e-07 mol/L

Not Available

Not Available

NICEATM

1.32e-04 mol/L

Not Available

Available

OPERA

3.78e-06 mol/L

OPERA Model Report

Available

TEST

6.34e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.30e-01 (2)

9.30e-01

9.25e-01 to 9.36e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.25e-01 g/cm^3

Not Available

Not Available

TEST

9.36e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

264 (2)

264

252 to 276

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

276 °C

Not Available

Not Available

TEST

252 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-13.8 (2)

-13.8

-16.5 to -11.0

Predicted

38.6 (4)

9.26

3.91 to 132

Experimental

Source

Result

TCI

-11.0 °C

PhysPropNCCT

-16.5 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

132 °C

Not Available

Not Available

NICEATM

8.96 °C

Not Available

Available

OPERA

9.57 °C

OPERA Model Report

Available

TEST

3.91 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

384 (5)

374

354 to 443

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

393 °C

Not Available

Not Available

NICEATM

354 °C

Not Available

Available

ACD/Labs

443 °C

Not Available

Not Available

OPERA

358 °C

OPERA Model Report

Available

TEST

374 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

29.3 (2)

29.3

23.7 to 34.9

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.9 dyn/cm

Not Available

Not Available

TEST

23.7 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

154 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

154 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

5.40e-07 (1)

-

5.40e-07

Predicted

6.84e-07 (4)

5.47e-07

4.24e-09 to 1.64e-06

Experimental

Source

Result

PhysPropNCCT

5.40e-07 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.64e-06 mmHg

Not Available

Available

ACD/Labs

4.24e-09 mmHg

Not Available

Not Available

OPERA

5.64e-07 mmHg

OPERA Model Report

Available

TEST

5.30e-07 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.78 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.35e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

87.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

87.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

301 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

301 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

34.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2450 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.35e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.40e-01 (1)

- - - -

days

Bioconcentration Factor

-

88.9 (3)

-

64.4

-

9.93 to 192

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2450 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2450 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.35e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.35e-10 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

9.40e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.40e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

88.9 (3)

64.4

9.93 to 192

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

192

Not Available

Available

OPERA

64.4

OPERA Model Report

Available

TEST

9.93

TEST Report

Not Available

Found 47 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Linolenic acid
(9Z,12Z,15Z)-Octadeca-9,12,15-trienoic acid
9,12,15-Octadecatrienoic acid, (9Z,12Z,15Z)-
463-40-1 Active CAS-RN
(9Z,12Z,15Z)-Octadeca-9,12,15-trienoic acid
9,12,15-Octadecatrienoic acid, (9Z,12Z,15Z)-
(9Z,12Z,15Z)-9,12,15-Octadecatrienoic acid
(all-Z)-9,12,15-Octadecatrienoic acid
(Z,Z,Z)-9,12,15-Octadecatrienoic acid
(Z,Z,Z)-Octadeca-9,12,15-trienoic acid
9,12,15-all-cis-Octadecatrienoic acid
9,12,15-Octadecatrienoic acid, (Z,Z,Z)-
9-cis,12-cis,15-cis-Octadecatrienoic acid
9Z,12Z,15Z-Octadecatrienoic acid
Acide linolenique
acido linolenico, bruto
all-cis-9,12,15-Octadecatrienoic acid
cis,cis,cis-9,12,15-Octadecatrienoic acid
cis-9,cis-12,cis-15-Octadecatrienoic acid
cis-Δ9,12,15-Octadecatrienoic acid
LINOLENSAEURE
Linolensaure
OCTADECA-9,12,15-TRIENOIC ACID, (Z,Z,Z)-
α-Linolenic acid
EINECS 207-334-8
Linolenate
NSC 2042
cis-delta9,12,15-Octadecatrienoic acid
UNII-0RBV727H71 FDA Registry Number
(9,12,15)-linolenate
(9,12,15)-linolenic acid
(9Z,12Z,15Z)-Octadecatrienoate
(9Z,12Z,15Z)-Octadecatrienoic acid
(Z,Z,Z)-9,12,15-Octadecatrienoate
9,12,15-Octadecatrienoate
9-cis,12-cis,15-cis-Octadecatrienoate
ALA
All-cis-9,12,15-Octadecatrienoate
Industrene 120
a-Linolenate
a-Linolenic acid
all-cis-9,12,15-octadecatrienoic acid
alpha-Linolenic acid
cis,cis,cis-9,12,15-Octadecatrienoate
cis-9,12,15-Octadecatrienoate
cis-9,12,15-Octadecatrienoic acid
cis-Delta(9,12,15)-octadecatrienoic acid
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

283rd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.34e-05

2.18e-03

Ages 12-19

2.13e-05

1.82e-03

Ages 20-65

2.45e-05

1.96e-03

Ages 65+

1.57e-05

1.05e-03

BMI > 30

1.63e-05

1.29e-03

BMI < 30

2.42e-05

1.89e-03

Repro. Age Females

4.40e-05

3.29e-03

Females

3.37e-05

2.43e-03

Males

1.71e-05

1.31e-03

Total

2.03e-05

1.23e-03

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