(6E)-(1,2,3,4,5-13C5)octadec-6-enoic acid|trans-6-Octadecenoic acid-1,2,3,4,5-13C5|(6E)-(1,2,3,4,5-13C5)octadec-6-enoic acid

Molecular Formula

C₁₈H₃₄O₂

Molecular Mass

287.42463419

Exact Mass

287.27265452

InChI

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12+/i14+1,15+1,16+1,17+1,18+1

InChIKey

CNVZJPUDSLNTQU-LAFYPCKNSA-N

Canonic Smiles

CCCCCCCCCCC/C=C/[13CH2][13CH2][13CH2][13CH2][13C](=O)O

Isomeric Smiles

CCCCCCCCCCC/C=C/[13CH2][13CH2][13CH2][13CH2][13C](=O)O

JChem

Acid pKa

4.8858213

H Acceptors

H Donor

LogD (pH = 5.5)

6.075634

LogD (pH = 7.4)

4.308317

Log P

6.783798

Molar Refractivity

87.4022

Polarizability

34.16541

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

false

Commercial Catalog

Academic Data

IUPAC Traditional name

(6E)-(1,2,3,4,5-¹³C₅)octadec-6-enoic acid

Synonyms

trans-6-Octadecenoic acid-1,2,3,4,5-13C5

IUPAC name

(6E)-(1,2,3,4,5-¹³C₅)octadec-6-enoic acid

MDL Number

MFCD20257127

PubChem SID

162230544

PubChem CID

71309699

Safety Information

GHS Pictograms

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

GHS Signal Word

Warning

European Hazard Symbols

Irritant (Xi)

Safety Statements

GHS Precautionary statements

P261-P305+P351+P338

GHS Hazard statements

H315-H319-H335

Risk Statements

36/37/38

MSDS Link

Download link

German water hazard class

Product Information

Linear Formula

CH3(CH2)10CH=CH(13CH2)413COOH

Mol. Weight

mol wt 287.34 by atom % calculation

Isotopic Purity

99 atom % 13C

Purity

97% (CP)

Physical Property

Mass Shift

M+5

No Data Available

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No Data Available

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Sigma Aldrich

722847

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.

No Data Available

Click here to submit data

Commercial Catalog

Academic Data

IUPAC Traditional name

(6E)-(1,2,3,4,5-¹³C₅)octadec-6-enoic acid

Synonyms

trans-6-Octadecenoic acid-1,2,3,4,5-13C5

IUPAC name

(6E)-(1,2,3,4,5-¹³C₅)octadec-6-enoic acid

MDL Number

MFCD20257127

PubChem SID

162230544

PubChem CID

71309699

Safety Information

GHS Pictograms

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

GHS Signal Word

Warning

European Hazard Symbols

Irritant (Xi)

Safety Statements

GHS Precautionary statements

P261-P305+P351+P338

GHS Hazard statements

H315-H319-H335

Risk Statements

36/37/38

MSDS Link

Download link

German water hazard class

Product Information

Linear Formula

CH3(CH2)10CH=CH(13CH2)413COOH

Mol. Weight

mol wt 287.34 by atom % calculation

Isotopic Purity

99 atom % 13C

Purity

97% (CP)

Physical Property

Mass Shift

M+5

Sigma Aldrich

722847

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.

No Data Available

Click here to submit data

Molecule

ID:136273