4-hydroxy-3,5-dimethylbenzaldehyde

• ChemBase ID: 68677
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)c1cc(c(c(c1)C)O)C
• Canonical SMILES: O=Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3
• InChIKey: UYGBSRJODQHNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-dimethylbenzaldehyde
• IUPAC Traditional name: 4-hydroxy-3,5-dimethylbenzaldehyde
• Synonyms: 4-hydroxy-3,5-dimethylbenzaldehyde; 3,5-Dimethyl-4-hydroxybenzaldehyde; 3,5-Dimethyl-4-hydroxybenzaldehyde; 4-Hydroxy-3,5-dimethylbenzaldehyde; 3,5-二甲基-4-羟基苯甲醛; 4-羟基-3,5-二甲基苯甲醛

Database IDs

• CAS Number: 2233-18-3
• EC Number: 218-774-5
• MDL Number: MFCD00006946
• Beilstein Number: 1908717
• PubChem SID: 162034407; 24848467
• PubChem CID: 75222

CALCULATED PROPERTIES

• Acid pKa: 8.049503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.407809
• LogD (pH = 7.4): 2.3217676
• Log P: 2.4090257
• Molar Refractivity: 44.7053 cm^3
• Polarizability: 16.353748 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C; 112-114 °C(lit.); 112-116°C; 112-116°C
• Hydrophobicity(logP): 2.341

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%; TECH
• Linear Formula: HOC6H2(CH3)2CHO

DETAILS

Sigma Aldrich - 140392

Packaging
1, 5 g in glass bottle