CAS 1255644-44-0|棕榈烯酸-1,2,3,7,8-13C5|Palmitelaidic acid-1,2,3,7,8-13C5|(9E)-(1,2,3,7,8-13C5)hexadec-9-enoic acid|(9E)-(1,2,3,7,8-13C5<...

Molecular Formula

C₁₆H₃₀O₂

Molecular Mass

259.37147419

Exact Mass

259.24135439

InChI

InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+/i9+1,10+1,14+1,15+1,16+1

InChIKey

SECPZKHBENQXJG-JUEUFVFDSA-N

Canonic Smiles

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

Isomeric Smiles

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

JChem

Acid pKa

4.9881673

H Acceptors

H Donor

LogD (pH = 5.5)

5.266728

LogD (pH = 7.4)

3.5130713

Log P

5.894661

Molar Refractivity

78.2002

Polarizability

30.475595

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

false

Commercial Catalog

Academic Data

Synonyms

棕榈烯酸-1,2,3,7,8-13C5Palmitelaidic acid-1,2,3,7,8-13C5反-9-十六烯酸-1,2,3,7,8-13C5trans-9-Hexadecenoic acid-1,2,3,7,8-13C5

IUPAC Traditional name

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

IUPAC name

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

MDL Number

CAS Number

PubChem CID

PubChem SID

Safety Information

Safety Statements

Risk Statements

GHS Hazard statements

H319

GHS Precautionary statements

P305+P351+P338

GHS Signal Word

Warning

European Hazard Symbols

Irritant (Xi)

MSDS Link

Download link

German water hazard class

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

Product Information

Purity

95% (CP)

Empirical Formula (Hill Notation)

13C5C11H30O2

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 259.32 by atom % calculation

Physical Property

Mass Shift

M+5

No Data Available

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No Data Available

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Sigma Aldrich

722774

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

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Commercial Catalog

Academic Data

Synonyms

棕榈烯酸-1,2,3,7,8-13C5Palmitelaidic acid-1,2,3,7,8-13C5反-9-十六烯酸-1,2,3,7,8-13C5trans-9-Hexadecenoic acid-1,2,3,7,8-13C5

IUPAC Traditional name

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

IUPAC name

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

MDL Number

CAS Number

PubChem CID

PubChem SID

Safety Information

Safety Statements

Risk Statements

GHS Hazard statements

H319

GHS Precautionary statements

P305+P351+P338

GHS Signal Word

Warning

European Hazard Symbols

Irritant (Xi)

MSDS Link

Download link

German water hazard class

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

Product Information

Purity

95% (CP)

Empirical Formula (Hill Notation)

13C5C11H30O2

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 259.32 by atom % calculation

Physical Property

Mass Shift

M+5

Sigma Aldrich

722774

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:136310