CAS 1173023-33-0|1,3-丁二烯-1,3-13C2|(1,3-13C2)buta-1,3-diene|1,3-Butadiene-1,3-13C2|(1,3-13C2)buta-1,3-diene

General Information

Structure

Molecular Formula

C₄H₆

Molecular Mass

56.07574968

Exact Mass

56.05365987

Charge

InChI

InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2/i1+1,4+1

InChIKey

KAKZBPTYRLMSJV-VFZPYAPFSA-N

Canonic Smiles

[13CH2]=C[13CH]=C

Isomeric Smiles

C=[13CH]C=[13CH2]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.6340246

LogD (pH = 7.4)

1.6340246

Log P

1.6340246

Molar Refractivity

20.2944

Polarizability

7.6932287

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1,3-丁二烯-1,3-13C21,3-Butadiene-1,3-13C2

IUPAC name

(1,3-¹³C₂)buta-1,3-diene

IUPAC Traditional name

(1,3-¹³C₂)buta-1,3-diene

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties

Product Information

Linear Formula

13CH2=CH13CH=CH2

Purity

98% (CP)

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 56.04 by atom % calculation

Contains

Hydroquinone as stabilizer

Physical Property

-4.5 °C(lit.)

M+2

Safety Information

H220-H280-H340-H350

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

660973

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

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• MDL Number

• CAS Number

• PubChem CID

• PubChem SID

Properties

• Product Information

• Physical Property

• Safety Information

• Sigma Aldrich

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Commercial Catalog

Academic Data

Synonyms

1,3-丁二烯-1,3-13C21,3-Butadiene-1,3-13C2

IUPAC name

(1,3-¹³C₂)buta-1,3-diene

IUPAC Traditional name

(1,3-¹³C₂)buta-1,3-diene

MDL Number

CAS Number

PubChem CID

PubChem SID

660973

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

Product Information

Linear Formula

13CH2=CH13CH=CH2

Purity

98% (CP)

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 56.04 by atom % calculation

Contains

Hydroquinone as stabilizer

Physical Property

-4.5 °C(lit.)

M+2

Safety Information

H220-H280-H340-H350

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

GHS Signal Word

Danger

GHS Precautionary statements

P201-P210-P308+P313-P410+P403

Hazard Class

2.1

UN Number

1010

Risk Statements

45-46-12

Safety Statements

53-45

MSDS Link

Download link

German water hazard class

European Hazard Symbols

Toxic (T)

Highly flammable (F+)

RID/ADR

UN 1010 2.1

Molecule

ID:136123