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1-(4,5-Bis(hydroxymethyl)-3-methoxy-2-methylphenoxy)-3-methylbutane-2,3-diol

PubChem CID
10380050
Structure
1-(4,5-Bis(hydroxymethyl)-3-methoxy-2-methylphenoxy)-3-methylbutane-2,3-diol_small.png
1-(4,5-Bis(hydroxymethyl)-3-methoxy-2-methylphenoxy)-3-methylbutane-2,3-diol_3D_Structure.png
Molecular Formula
Synonyms
  • 1-[4,5-BIS(HYDROXYMETHYL)-3-METHOXY-2-METHYLPHENOXY]-3-METHYLBUTANE-2,3-DIOL
  • 148717-79-7
  • 1-(4,5-Bis(hydroxymethyl)-3-methoxy-2-methylphenoxy)-3-methylbutane-2,3-diol
  • Zinndiol
  • CHEBI:181276
Molecular Weight
300.35 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-25
  • Modify:
    2025-01-18
Description
1-[4,5-Bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol is a member of benzyl alcohols.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(4,5-Bis(hydroxymethyl)-3-methoxy-2-methylphenoxy)-3-methylbutane-2,3-diol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C15H24O6/c1-9-12(21-8-13(18)15(2,3)19)5-10(6-16)11(7-17)14(9)20-4/h5,13,16-19H,6-8H2,1-4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

MAQMWSUGBCIGLJ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=C(C=C(C(=C1OC)CO)CO)OCC(C(C)(C)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H24O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

148717-79-7

2.3.2 ChEBI ID

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
300.35 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
300.15728848 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
300.15728848 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
99.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
309
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+Na]+
Precursor m/z
323.1463
Instrument
Agilent 6530 Q-TOF
Instrument Type
LC-ESI-QTOF
Ionization Mode
positive
Collision Energy
40 V
Retention Time
1.539
Top 5 Peaks

148.0375 100

121.0241 85.89

139.0126 46.62

168.0778 42.31

167.0027 42.07

Thumbnail
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2 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+Na]+
Precursor m/z
323.1463
Instrument
Agilent 6530 Q-TOF
Instrument Type
LC-ESI-QTOF
Ionization Mode
positive
Collision Energy
20 V
Retention Time
1.539
Top 5 Peaks

323.1431 100

166.9656 30.02

148.0386 11.83

226.9591 9.06

230.0279 8.22

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4.1.2 Other MS

1 of 3
View All
MS Category
Experimental
MS Type
Other
MS Level
MS2
Precursor Type
[M-H20-H]-
Precursor m/z
281.1388985
Ionization Mode
negative
Retention Time
2.790446738
Top 5 Peaks

59.012717 0.68

221.116451 0.09

149.059052 0.06

80.963925 0.04

206.09338 0.04

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2 of 3
View All
MoNA ID
MS Category
Experimental
MS Type
Other
Precursor Type
[M+Na]+
Top 5 Peaks

91.05332258359668 0.07

65.03710058359668 0.05

77.03581058359669 0.04

203.06909060742228 0.02

79.05074358359668 0.02

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6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEBI Ontology

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS