CAS 6248-20-0 2,4-Dihydroxy-3-methylbenzaldehyde (HCID 80395)

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Basic information

CAS: 6248-20-0
Standard SMILES: Cc1c(O)ccc(C=O)c1O
InChIKey: AOPMHYFEQDBXPZ-UHFFFAOYSA-N
Molecular formula: C8H8O3
Average molar mass: 152.15 g/mol
Monoisotopic mass: 152.04734412

Names & identifiers

Preferred name: 2,4-Dihydroxy-3-methylbenzaldehyde
IUPAC: 2,4-dihydroxy-3-methylbenzaldehyde
English name: 2,4-Dihydroxy-3-methylbenzaldehyde
Molecular formula: C8H8O3
Molecular weight: 152.15

Names & synonyms

2,4-Dihydroxy-3-methylbenzaldehyde3-Methyl-2,4-dihydroxybenzaldehydeBenzaldehyde, 2,4-dihydroxy-3-methyl-4-Formyl-2-methylresorcinolEINECS 228-369-5UNII-8X373W842S8X373W842SDTXSID60641612,4-DIHYDROXY-M-TOLUALDEHYDE.BETA.-RESORCYLALDEHYDE, 3-METHYL-RefChem:82440DTXCID3043360

Show more names

2,4-Dihydroxy-3-meth4-Dihydroxy-3-methylbenzaldehyde2,4-Dihydroxy-3-methylbenzaldehyde in Acetonitrile

BETA-RESORCYLALDEHYDE, 3-METHYL-228-369-56248-20-02,4-Dihydroxy-3-methylbenzaldehydMFCD001568832,4-DIHYDROXY-3-METHYL-BENZALDEHYDE4-Hydroxy-3-methylsalicylaldehydeSCHEMBL767452

Database identifiers

CAS: 6248-20-0
PubChem CID: 80395
DTXSID: DTXSID6064161
UNII: 8X373W842S
EC Number: 228-369-5
Nikkaji: J211.475E

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 146

Experimental & physicochemical properties

FragrancesFragrance substance (2,4-Dihydroxy-3-methylbenzaldehyde) -> IFRA amendment 40

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 150 °C · 150 °C
Boiling point: 345.7 · 345.7±12.0 °C(Predicted)
Density: 1.331 · 1.331±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 7.93 · 7.93±0.23(Predicted)
color: Light Orange to Light Red
InChI: InChI=1S/C8H8O3/c1-5-7(10)3-2-6(4-9)8(5)11/h2-4,10-11H,1H3
InChIKey: AOPMHYFEQDBXPZ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C(C)=C1O

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzaldehyde, 2,4-dihydroxy-3-methyl-

Benzaldehyde, 2,4-dihydroxy-3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

tsca: TSCA listed
hs_code: 29124990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P271-P260-P280

Chemistry & industry

Uses & manufacturing

IFRA Fragrance Standards · 6 items

2,4-Dihydroxy-3-methylbenzaldehyde

Benzaldehyde, 2,4-dihydroxy-3-methyl-; 4-Formyl-2-methylresorcinol

IFRA_STD_131.pdf

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Prohibition: This material should not be used as a fragrance ingredient

General Manufacturing InformationBenzaldehyde, 2,4-dihydroxy-3-methyl-: INACTIVE

Applications

Uses4-Formyl-2-methylresorcinol is a reactant in the synthesis of 3-benzo[b]thiophenecoumarin, with potent anti-proliferative activity against breast cancer cell lines