CAS 1255644-48-4|(1,2,3,7,8-13C5)octadec-9-enoic acid|Elainic acid-1,2,3,7,8-13C5|(9E)-(1,2,3,7,8-13C5)octadec-9-enoic acid|(1,2,3,7...

General Information

Structure

Molecular Formula

C₁₈H₃₄O₂

Molecular Mass

287.42463419

Exact Mass

287.27265452

Charge

InChI

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+/i11+1,12+1,16+1,17+1,18+1

InChIKey

ZQPPMHVWECSIRJ-CLWZAQNKSA-N

Canonic Smiles

CCCCCCCC/C=C/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O

Isomeric Smiles

CCCCCCCC/C=C/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O

Calculated Properties

JChem

Acid pKa

4.9881673

H Acceptors

H Donor

LogD (pH = 5.5)

6.155865

LogD (pH = 7.4)

4.4022083

Log P

6.783798

Molar Refractivity

87.4022

Polarizability

34.16541

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(1,2,3,7,8-¹³C₅)octadec-9-enoic acid (9E)-(1,2,3,7,8-¹³C₅)octadec-9-enoic acid

Synonyms

Elainic acid-1,2,3,7,8-13C5cis-9-Octadecenoic acid-1,2,3,7,8-13C5Elaidic acid-1,2,3,7,8-13C5trans-9-Octadecenoic acid-1,2,3,7,8-13C5凝油酸-1,2,3,7,8-13C5反-9-十八烯酸-1,2,3,7,8-13C5trans-Oleic acid-1,2,3,7,8-13C5Oleic acid-1,2,3,7,8-13C5反油酸-1,2,3,7,8-13C5

IUPAC name

(9E)-(1,2,3,7,8-¹³C₅)octadec-9-enoic acid (1,2,3,7,8-¹³C₅)octadec-9-enoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD19443637MFCD17015277

CAS Number

1255644-48-4

PubChem CID

71309720

PubChem SID

162230579

Registration numbers

Properties

Physical Property

Safety Information

MSDS Link

Download link

German water hazard class

GHS Signal Word

Warning

Storage Temperature

-20°C

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

H315

Irritant (Xi)

Product Information

Mol. Weight

mol wt 287.37 by atom % calculation

Purity

95% (CP)

99% (CP)

Empirical Formula (Hill Notation)

13C5C13H34O2

Isotopic Purity

99 atom % 13C

Linear Formula

CH3(CH2)7CH=CH(13CH2)2(CH2)3(13CH2)213COOH

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

749079

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

722790

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

IUPAC Traditional name

(1,2,3,7,8-¹³C₅)octadec-9-enoic acid (9E)-(1,2,3,7,8-¹³C₅)octadec-9-enoic acid

Synonyms

IUPAC name

(9E)-(1,2,3,7,8-¹³C₅)octadec-9-enoic acid (1,2,3,7,8-¹³C₅)octadec-9-enoic acid

Registration numbers

MDL Number

MFCD19443637MFCD17015277

CAS Number

PubChem CID

PubChem SID

Molecule Details

749079

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

722790

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Properties

Physical Property

Safety Information

MSDS Link

Download link

German water hazard class

GHS Signal Word

Warning

Storage Temperature

-20°C

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

H315

Irritant (Xi)

Product Information

Mol. Weight

mol wt 287.37 by atom % calculation

Purity

95% (CP)

99% (CP)

Empirical Formula (Hill Notation)

13C5C13H34O2

Isotopic Purity

99 atom % 13C

Linear Formula

CH3(CH2)7CH=CH(13CH2)2(CH2)3(13CH2)213COOH

Molecule

ID:136309