Basic information
- Standard SMILES
COc1cc(C=O)ccc1OCc1ccccc1- InChIKey
JSHLOPGSDZTEGQ-UHFFFAOYSA-N- Molecular formula
- C15H14O3
- Average molar mass
- 242.27 g/mol
- Monoisotopic mass
- 242.09429431
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-(Benzyloxy)-3-methoxybenzaldehyde
- IUPAC
- 3-methoxy-4-phenylmethoxybenzaldehyde
- English name
- 4-Benzyloxy-3-methoxybenzaldehyde
- Molecular formula
- C15H14O3
- Molecular weight
- 242.27
Names & synonyms
4-Benzyloxy-3-methoxybenzaldehyde2426-87-14-(Benzyloxy)-3-methoxybenzaldehydeBenzylvanillinVanillin benzyl etherBenzaldehyde, 3-methoxy-4-(phenylmethoxy)-5KNC2TSW9GNSC-22599vanillyl benzyl etherNSC-44876NSC-208757DTXSID80178958
Show more names
NSC 44876NSC 22599NSC 208757ASISCHEM N39068BENZYL VANILLINZERENEX E/4048067AKOS BBS-000031564-O-BenzylvanillinO-BENZYLOXYVANILLIN
RefChem:567011DTXCID40101449219-379-0O-Benzylvanillin3-methoxy-4-phenylmethoxybenzaldehyde4-Benzyloxy-3-methoxy-benzaldehydeMFCD000033653-methoxy-4-(phenylmethoxy)benzaldehyde
Database identifiers
- CAS
2426-87-1- PubChem CID
- 75506
- DTXSID
DTXSID80178958- ChEMBL
CHEMBL3278089- UNII
- 5KNC2TSW9G
- EC Number
- 219-379-0
- Nikkaji
- J216.072B
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 248
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Benzaldehydes
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionBeige crystalline solid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 62 · 62-64 °C (lit.)
- Boiling point
- 213 · 213-215°C 3,5mm
- Density
- 1.1515 · 1.1515 (rough estimate)
- refractive index
- 1.557 · 1.5570 (estimate)
- Flash point
- 213 · 213-215°C/3.5mm
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in chloroform, methanol.
- form
- Solid
- color
- Off-White to Pale Yellow
- Sensitive
- Air Sensitive
- BRN
- 1464258 · 1464258
- InChI
- InChI=1S/C15H14O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
- InChIKey
- JSHLOPGSDZTEGQ-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC=C(OCC2=CC=CC=C2)C(OC)=C1
- CAS DataBase Reference
- 2426 · 2426-87-1(CAS DataBase Reference)
- FDA UNII
- 5 KNC2TSW9G · 5KNC2TSW9G
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25-37-26
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29125000 · 29125000
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29125000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-37-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-Benzyloxy-3-methoxybenzaldehyde was used in the synthesis of 1,2-bis(4-benzyloxy-3-methoxyphenyl)-3-hydroxy-propionic acid1. It was also used in first enantioselective total synthesis of a neurotrophic (-)-talaumidin. 4-Benzyloxy-3-methoxybenzaldehyde reacts with benzohydrazide to yield (E)-N-(4-benzyloxy-3-methoxybenzylidene)benzohydrazide.
General Description4-Benzyloxy-3-methoxybenzaldehyde reacts with benzohydrazide to yield (E)-N′-(4-benzyloxy-3-methoxybenzylidene)benzohydrazide.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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