CAS 1173019-31-2|愈创甘油醚-甘油基-13C3|Guaifenesin-(glyceryl-13C3)|3-(2-methoxyphenoxy)(1,2,3-13C3)propane-1,2-diol|3-(2-methoxyphenoxy)(1,2,3-13</s...

Molecular Formula

C₁₀H₁₄O₄

Molecular Mass

201.19372451

Exact Mass

201.09927344

InChI

InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3/i6+1,7+1,8+1

InChIKey

HSRJKNPTNIJEKV-TTXLGWKISA-N

Canonic Smiles

O[13CH2][13CH]([13CH2]Oc1ccccc1OC)O

Isomeric Smiles

COc1ccccc1O[13CH2][13CH]([13CH2]O)O

JChem

Acid pKa

13.624145

H Acceptors

H Donor

LogD (pH = 5.5)

0.33746633

LogD (pH = 7.4)

0.33746606

Log P

0.33746633

Molar Refractivity

51.2392

Polarizability

20.314726

Polar Surface Area

58.92

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

愈创甘油醚-甘油基-13C3Guaifenesin-(glyceryl-13C3)

IUPAC Traditional name

3-(2-methoxyphenoxy)(1,2,3-¹³C₃)propane-1,2-diol

IUPAC name

3-(2-methoxyphenoxy)(1,2,3-¹³C₃)propane-1,2-diol

MDL Number

CAS Number

PubChem SID

PubChem CID

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

Safety Statements

GHS Signal Word

Warning

Risk Statements

22-36/37/38

German water hazard class

European Hazard Symbols

Harmful (Xn)

GHS Precautionary statements

P261-P305+P351+P338

GHS Hazard statements

H302-H315-H319-H335

MSDS Link

Download link

Physical Property

Mass Shift

M+3

Product Information

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 201.18 by atom % calculation

Empirical Formula (Hill Notation)

13C3C7H14O4

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Sigma Aldrich

605921

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

愈创甘油醚-甘油基-13C3Guaifenesin-(glyceryl-13C3)

IUPAC Traditional name

3-(2-methoxyphenoxy)(1,2,3-¹³C₃)propane-1,2-diol

IUPAC name

3-(2-methoxyphenoxy)(1,2,3-¹³C₃)propane-1,2-diol

MDL Number

CAS Number

PubChem SID

PubChem CID

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

Safety Statements

GHS Signal Word

Warning

Risk Statements

22-36/37/38

German water hazard class

European Hazard Symbols

Harmful (Xn)

GHS Precautionary statements

P261-P305+P351+P338

GHS Hazard statements

H302-H315-H319-H335

MSDS Link

Download link

Physical Property

Mass Shift

M+3

Product Information

Isotopic Purity

99 atom % 13C

Mol. Weight

mol wt 201.18 by atom % calculation

Empirical Formula (Hill Notation)

13C3C7H14O4

Sigma Aldrich

605921

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:136055