Basic information
- CAS
3688-23-1- Standard SMILES
COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O- InChIKey
PUETUDUXMCLALY-UHFFFAOYSA-N- Molecular formula
- C20H26O6
- Average molar mass
- 362.4 g/mol
- Monoisotopic mass
- 362.17293854
Overview
Flaxseeds extract has been reported in Daphne genkwa, Berchemia floribunda, and other organisms with data available.
Names & identifiers
- Preferred name
- 2,3-Bis((4-hydroxy-3-methoxyphenyl)methyl)butane-1,4-diol
- IUPAC
- 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
- English name
- 2,3-Bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol
- Molecular formula
- C20H26O6
- Molecular weight
- 362.42
Names & synonyms
2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diolDTXSID908699662,3-Bis((4-hydroxy-3-methoxyphenyl)methyl)butane-1,4-diolRefChem:1059273DTXCID702190862,3-bis(4-Hydroxy-3-methoxybenzyl)butane-1,4-diol3688-23-11346603-90-4Compound NP-001302SCHEMBL325398(2R*,3R*)-2,3-Bis(4-hydroxy-3-methoxybenzyl)-1,4-butanediolCHEMBL476284
Show more names
2,3-Bis(3-methoxy-4-hydroxybenzyl)butane-1,4-diol1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-
MEGxp0_000477orb3172698SCHEMBL30334899SCHEMBL306058752,3-Divanillyl-1,4-butanediolACon1_000226DTXSID60342978PUETUDUXMCLALY-UHFFFAOYSA-N
Database identifiers
- CAS
3688-23-1- PubChem CID
- 586372
- DTXSID
DTXSID60342978- ChEMBL
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 99.4 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 356
Physicochemical properties
- Boiling point
- 609.1 · 609.1±55.0 °C(Predicted)
- Density
- 1.251 · 1.251±0.06 g/cm3(Predicted)
- pka
- 9.81 · 9.81±0.20(Predicted)
Chemistry & industry
Suppliers2 total
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
海蔚化学86-21-51086038 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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