2,6-Dihydroxy-4-Methylbenzaldehyde
Basic information
- CAS
526-37-4- Standard SMILES
Cc1cc(O)c(C=O)c(O)c1- InChIKey
JASONGFGOLHLGB-UHFFFAOYSA-N- Molecular formula
- C8H8O3
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.04734411
Overview
Atranol is a hydroxybenzaldehyde.
Names & identifiers
- Preferred name
- 2,6-Dihydroxy-4-Methylbenzaldehyde
- IUPAC
- 2,6-dihydroxy-4-methylbenzaldehyde
- English name
- 2,6-Dihydroxy-4-methylbenzaldehyde
- Molecular formula
- C8H8O3
- Molecular weight
- 152.15
Names & synonyms
2,6-Dihydroxy-4-methylbenzaldehydeDTXSID10200574RefChem:445575DTXCID40123065801-750-9526-37-4AtranolBenzaldehyde, 2,6-dihydroxy-4-methyl-2,6-dihydroxy-4-methyl-benzaldehydep-Orsellinaldehyde2,6-Dihydroxy-4-methylbenzaldehyde, 4-Methyl-|A-resorcylaldehyde, p-Orsellinaldehydeorcal
Show more names
Atranol in acetonitrile4-Methyl-γ-resorcylaldehyde2,6-Dihydroxy-4-methylbenzaldehyde, 4-Methyl-γ-resorcylaldehyde, p-Orsellinaldehyde
CHEMBL223288orb3141844SCHEMBL3185655CHEBI:144118JASONGFGOLHLGB-UHFFFAOYSA-NEBC-14492MSK001515Atranol, analytical reference material
Database identifiers
- CAS
526-37-4- PubChem CID
- 458186
- DTXSID
DTXSID10200574- ChEMBL
CHEMBL223288- ChEBI
CHEBI:144118- EC Number
- 801-750-9
- Nikkaji
- J11.698J
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 134
Physicochemical properties
- Melting point
- 123.5 · 123.5-124 °C
- Boiling point
- 248.3 · 248.3±35.0 °C(Predicted)
- Density
- 1.331 · 1.331±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Actone (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 7.77 · 7.77±0.15(Predicted)
- color
- Yellow to Very Dark Yellow
- BRN
- 1941881 · 1941881
- Stability
- Hygroscopic
- Major Application
- cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care
- InChI
- 1S/C8H8O3/c1-5-2-7(10)6(4-9)8(11)3-5/h2-4,10-11H,1H3
- InChIKey
- JASONGFGOLHLGB-UHFFFAOYSA-N
- SMILES
- Cc1cc(O)c(C=O)c(O)c1
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (78.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (78.4%)
Safety data
- wgk
- 3
- risk_code
- 36/38-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H317-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
- Precautionary statements
- P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2,6-Dihydroxy-4-methylbenzaldehyde is used in process for converting Atranol and its derivatives into Hydrosoluble compounds.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: Atranol is a hydroxybenzaldehyde.
Suppliers
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Related reactions
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Compound notes
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