3,3,6-trimethylhepta-1,5-dien-4-one

• ChemBase ID: 156243
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CC(=CC(=O)C(C)(C)C=C)C
• Canonical SMILES: C=CC(C(=O)C=C(C)C)(C)C
• InChI: InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3
• InChIKey: OTYVBQZXUNBRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,6-trimethylhepta-1,5-dien-4-one
• IUPAC Traditional name: 3,3,6-trimethylhepta-1,5-dien-4-one
• Synonyms: 3,3,6-Trimethyl-1,5-heptadien-4-one; Artemisia ketone

Database IDs

• CAS Number: 546-49-6
• EC Number: 208-903-3
• MDL Number: MFCD00151948
• Beilstein Number: 1701720
• PubChem SID: 162250381; 24847006
• PubChem CID: 68346

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.432686
• LogD (pH = 7.4): 3.432686
• Log P: 3.432686
• Molar Refractivity: 49.1455 cm^3
• Polarizability: 18.762976 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 134.6 °F; 57 °C
• Density: 0.869 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.466

Safety Information

• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: ≥97.0% (GC)
• Grade: purum
• Empirical Formula (Hill Notation): C10H16O