3,5,5-trimethylcyclohex-2-en-1-one

• ChemBase ID: 110614
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: CC1=CC(=O)CC(C)(C)C1
• Canonical SMILES: CC1=CC(=O)CC(C1)(C)C
• InChI: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
• InChIKey: HJOVHMDZYOCNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethylcyclohex-2-en-1-one
• IUPAC Traditional name: isophorone
• Synonyms: 3,5,5-trimethylcyclohex-2-enone; 3,5,5-Trimethyl-2-cyclohexen-1-one; Isophorone; ISOPHORONE, REAG; 1,1,3-Trimethyl-3-cyclohexene-5-one; Isoforone; Isoacetophorone; Isophorone; 3,5,5-三甲基-2-环己烯-1-酮; 异佛尔酮

Database IDs

• CAS Number: 78-59-1
• EC Number: 201-126-0
• MDL Number: MFCD00001584
• Beilstein Number: 1280721
• Merck Index: 145196
• PubChem SID: 24895951; 24881360; 162089253; 24872076; 24901777
• PubChem CID: 6544
• Chemspider ID: 6296
• FEMA ID: 3553
• KEGG ID: C14743
• Wikipedia Title: Isophorone
• Council of Europe Number: 4011
• Flavis Number: 7.126

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3164454
• LogD (pH = 7.4): 2.3164454
• Log P: 2.3164454
• Molar Refractivity: 42.6464 cm^3
• Polarizability: 16.414505 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -8 °C(lit.); -8.1 °C; -8°C
• Boiling Point: 213-214 °C(lit.); 215.2 °C; 99°C/18mm
• Flash Point: 204.8 °F; 84°C(183°F); 96 °C
• Auto Ignition Point: 864 °F
• Density: 0.92 g/cm^3; 0.922; 0.923 g/mL at 25 °C(lit.)
• Refractive Index: 1.4780; n20/D 1.476(lit.); n20/D 1.478
• Vapor Pressure: 0.2 mmHg ( 20 °C)
• Vapor Density: 4.77 (vs air)
• Organoleptic: berry; nutty; herbaceous; woody; citrus; sweet; wine-like; green; camphoraceous; waxy; tobacco; vegetable

Safety Information

• RTECS: GW7700000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 21/22-36/37-40
• Safety Statements: 13-23-36/37/39-46; 2-13-23-36/37/39-46
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• Explode Limits: 3.8 %
• GHS Hazard statements: H302-H312-H319-H335-H351; H351-H302-H312-H319-H335-H227
• GHS Precautionary statements: P210-P261-P305+P351+P338-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%; ≥97.0% (GC); 97%
• Grade: analytical standard; NI; purum
• Packaging: ampule of 5000 mg
• Empirical Formula (Hill Notation): C9H14O
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05215719

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W355305

Biochem/physiol Actions
Odor at 1.0%
Taste at 30 ppm
Other Notes
Natural occurrence: Burley tobacco, cranberry, macadamia nuts, peas, roasted filbert, saffron, wine and osmanthus.
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10, 20 kg in comp drum

Sigma Aldrich - I18709

Packaging
1 L in glass bottle
5, 100 mL in glass bottle