CAS 285977-80-2|CAS 98006-45-2|(2-13C)acetyl (2-13C)acetate|乙酸酐-2,2′-13C2,d6|(2-13C)acetyl (2-13C)acetate|...

Molecular Formula

C₄H₆O₃

Molecular Mass

104.07394968

Exact Mass

104.03840373

InChI

InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1+1,2+1

InChIKey

WFDIJRYMOXRFFG-ZDOIIHCHSA-N

Canonic Smiles

[13CH3]C(=O)OC(=O)[13CH3]

Isomeric Smiles

[13CH3]C(=O)OC(=O)[13CH3]

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-0.31251943

LogD (pH = 7.4)

-0.31251943

Log P

-0.31251943

Molar Refractivity

22.082

Polarizability

9.04463

Polar Surface Area

43.37

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

IUPAC name

(2-¹³C)acetyl (2-¹³C)acetate

Synonyms

乙酸酐-2,2′-13C2,d6Acetic anhydride-2,2′-13C2,d6乙酸酐-2,2′-13C2Acetic anhydride-2,2′-13C2

IUPAC Traditional name

(2-¹³C)acetyl (2-¹³C)acetate

PubChem SID

24872310162229020

PubChem CID

12196115

Product Information

Linear Formula

(13CD3CO)2O

(13CH3CO)2O

Mol. Weight

mol wt 110.03 by atom % calculation

mol wt 104.07 by atom % calculation

Isotopic Purity

99 atom % D

99 atom % 13C

GHS Pictograms

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

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

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

UN 1715 8/PG 2

P280-P305+P351+P338-P310

26-36/37/39-45

H226-H302-H314-H332

H226-H302+H332-H314

Physical Property

No Data Available

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No Data Available

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Sigma Aldrich

586609

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.

487848

Packaging
250 mg in ampule
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 name

(2-¹³C)acetyl (2-¹³C)acetate

Synonyms

乙酸酐-2,2′-13C2,d6Acetic anhydride-2,2′-13C2,d6乙酸酐-2,2′-13C2Acetic anhydride-2,2′-13C2

IUPAC Traditional name

(2-¹³C)acetyl (2-¹³C)acetate

PubChem SID

24872310162229020

PubChem CID

12196115

Sigma Aldrich

586609

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.

487848

No Data Available

Click here to submit data

Product Information

Linear Formula

(13CD3CO)2O

(13CH3CO)2O

Mol. Weight

mol wt 110.03 by atom % calculation

mol wt 104.07 by atom % calculation

Isotopic Purity

99 atom % D

99 atom % 13C

Safety Information

Physical Property

Molecule

ID:134744