CAS 70005-88-8|(2R)-butane-1,2,4-triol|(2R)-(+)-1,2,4-Trihydroxybutane|(2R)-butane-1,2,4-triol|(2R)-(+)-Butane-1,2,4-triol|(R)-(+)-1,2,4-丁三醇|(R)-(+)-1,2,4-Butanetriol|(R)-Butane-1,2,4-triol

General Information

Structure

Molecular Formula

C₄H₁₀O₃

Molecular Mass

106.1204

Exact Mass

106.06299418

Charge

0

InChI

InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m1/s1

InChIKey

ARXKVVRQIIOZGF-SCSAIBSYSA-N

Canonic Smiles

OCC[C@H](CO)O

Isomeric Smiles

OCC[C@H](CO)O

Calculated Properties

JChem

Acid pKa

14.210914

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

-1.7790543

LogD (pH = 7.4)

-1.7790544

Log P

-1.7790543

Molar Refractivity

25.3815

Polarizability

10.040576

Polar Surface Area

60.69

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(2R)-butane-1,2,4-triol

Synonyms

(2R)-(+)-1,2,4-Trihydroxybutane(2R)-(+)-Butane-1,2,4-triol(R)-(+)-1,2,4-丁三醇(R)-(+)-1,2,4-Butanetriol(R)-Butane-1,2,4-triol

IUPAC Traditional name

(2R)-butane-1,2,4-triol

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Beilstein Number

Registration numbers

Properties

Physical Property

Boiling Point

150°C

150 °C/0.04 mmHg(lit.)

Flash Point

230 °F

110 °C

Optical Rotation

[α]20/D +28±2, c = 1 in methanol

Density

1.19 g/mL at 25 °C(lit.)

Product Information

Optical Purity

ee: ≥96% (GLC)

Purity

98%

97%

Linear Formula

HOCH2CH2CH(OH)CH2OH

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

309710

Packaging
1 g in glass bottle

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:89104