3-Methoxy-4-(methoxymethoxy)benzaldehyde

HCID 79661

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Basic information

CAS: 5533-00-6
Standard SMILES: COCOc1ccc(C=O)cc1OC
InChIKey: QWQRYWWOQOUPQQ-UHFFFAOYSA-N
Molecular formula: C10H12O4
Average molar mass: 196.2 g/mol
Monoisotopic mass: 196.07355886

Names & identifiers

Preferred name: 3-Methoxy-4-(methoxymethoxy)benzaldehyde
IUPAC: 3-methoxy-4-(methoxymethoxy)benzaldehyde
English name: 3-methoxy-4-(methoxymethoxy)benzaldehyde
Molecular formula: C10H12O4
Molecular weight: 196.19988

Names & synonyms

3-Methoxy-4-(methoxymethoxy)benzaldehyde5533-00-6EINECS 226-881-3DTXSID80203895RefChem:94582DTXCID10126386226-881-3Benzaldehyde, 3-methoxy-4-(methoxymethoxy)-D53Z83U8DASCHEMBL2850023SCHEMBL310542993-methoxy-4methoxymethoxybenzaldehyde

Show more names

4-(Methoxymethoxy)-3-methoxybenzaldehyde

MFCD193019713-methoxy-4-methoxymethoxybenzaldehydeAKOS0143130953-methoxy-4-methoxymethyloxybenzaldehyde3methoxy-4-(methoxymethoxy)benzaldehyde4-Methoxymethyloxy-3-methoxybenzaldehyde(4-formyl-2-methoxyphenoxy)methoxymethaneDA-23451

Database identifiers

CAS: 5533-00-6
PubChem CID: 79661
DTXSID: DTXSID80203895
UNII: D53Z83U8DA
EC Number: 226-881-3
Nikkaji: J210.576D

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 44.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 40 °C · 40 °C
Boiling point: 145 · 145-149 °C(Press: 4 Torr)
Density: 1.14 · 1.140±0.06 g/cm3(Predicted)
FDA UNII: 53 Z83U8DA · D53Z83U8DA

Chemistry & industry

Applications · 1 item

Uses4-(Methoxymethyloxy)-3-methoxybenzaldehyde- 13C is an intermediate in the synthesis of Vanillactic Acid-13C3 (>85%) (V097354) which is an isotope labelled compound of Vanillactic Acid (V097350). Vanillactic Acid is a metabolite of dihydroxyphenylalanine (DOPA) (D533751, L-DOPA), which is a natural isomer of the immediate precursor of dopamine.