CAS 1173097-41-0|油酸-9,10-13C2|Oleic acid-9,10-13C2|(9,10-13C2)octadec-9-enoic acid|(9,10-13C2)octadec-9-enoic acid

General Information

Structure

Molecular Formula

C₁₈H₃₄O₂

Molecular Mass

284.44666968

Exact Mass

284.26259

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)/i9+1,10+1

InChIKey

ZQPPMHVWECSIRJ-OJJJIBSVSA-N

Canonic Smiles

CCCCCCCC/[13CH]=[13CH]/CCCCCCCC(=O)O

Isomeric Smiles

CCCCCCCC/[13CH]=[13CH]/CCCCCCCC(=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

Synonyms

油酸-9,10-13C2Oleic acid-9,10-13C2

IUPAC Traditional name

(9,10-¹³C₂)octadec-9-enoic acid

IUPAC name

(9,10-¹³C₂)octadec-9-enoic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Product Information

Purity

98% (CP)

Mol. Weight

mol wt 284.45 by atom % calculation

Isotopic Purity

99 atom % 13C

Linear Formula

CH3(CH2)713CH=13CH(CH2)7CO2H

Physical Property

Density

0.896 g/mL at 25 °C

Melting Point

13.4 °C(lit.)

Boiling Point

192-195 °C/1.2 mmHg(lit.)

Mass Shift

M+2

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

646466

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

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

油酸-9,10-13C2Oleic acid-9,10-13C2

IUPAC Traditional name

(9,10-¹³C₂)octadec-9-enoic acid

IUPAC name

(9,10-¹³C₂)octadec-9-enoic acid

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Properties

Product Information

Purity

98% (CP)

Mol. Weight

mol wt 284.45 by atom % calculation

Isotopic Purity

99 atom % 13C

Linear Formula

CH3(CH2)713CH=13CH(CH2)7CO2H

Physical Property

Density

0.896 g/mL at 25 °C

Melting Point

13.4 °C(lit.)

Boiling Point

192-195 °C/1.2 mmHg(lit.)

Mass Shift

M+2

Molecule Details

Sigma Aldrich

646466

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

Molecule

ID:136571