2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde

• ChemBase ID: 129358
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: O=CC1=C(C=CCC1(C)C)C
• Canonical SMILES: O=CC1=C(C)C=CCC1(C)C
• InChI: InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
• InChIKey: SGAWOGXMMPSZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
• IUPAC Traditional name: safranal
• Synonyms: Safranal; 2,3-Dihydro-2,2,6-trimethylbenzaldehyde; Safranal; 2,3-二氢-2,2,6-三甲基苯甲醛; 藏红花醛

Database IDs

• CAS Number: 116-26-7
• EC Number: 204-133-7
• MDL Number: MFCD00209531
• Beilstein Number: 1932918
• PubChem SID: 162223652; 24901683
• PubChem CID: 61041
• CHEBI ID: 53169
• Chemspider ID: 55000
• FEMA ID: 3389
• Unique Ingredient Identifier: 4393FR07EA
• Wikipedia Title: Safranal
• Council of Europe Number: 10383
• Flavis Number: 5.104

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0504339
• LogD (pH = 7.4): 2.0504339
• Log P: 2.0504339
• Molar Refractivity: 48.2187 cm^3
• Polarizability: 18.023672 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70 °C at 1 mmHg; 70 °C/1 mmHg(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 0.966 g/mL at 25 °C(lit.); 0.9734 g/cm^3
• Refractive Index: n20/D 1.5210-1.5300; n20/D 1.523(lit.)
• Organoleptic: herbaceous

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥88%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C10H14O