5-methyl-2-(propan-2-yl)hex-2-enal

• ChemBase ID: 148436
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC(C)C/C=C(/C=O)\C(C)C
• Canonical SMILES: O=C/C(=C/CC(C)C)/C(C)C
• InChI: InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3
• InChIKey: IOLQAHFPDADCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)hex-2-enal; (2E)-5-methyl-2-(propan-2-yl)hex-2-enal
• IUPAC Traditional name: 2-isopropyl-5-methylhex-2-enal; (2E)-2-isopropyl-5-methylhex-2-enal
• Synonyms: 2-Isopropyl-5-methyl-2-hexenal; Isodehydrolavandulal; 2-Isopropyl-5-methyl-2-hexenal, cis + trans; 2-异丙基-5-甲基-2-己烯醛; 2-异丙基-5-甲基-2-己烯醛, 顺式+反式

Database IDs

• CAS Number: 35158-25-9
• EC Number: 252-406-4
• MDL Number: MFCD00036616
• Beilstein Number: 1752384
• PubChem SID: 162242612; 24901526
• PubChem CID: 5362661
• FEMA ID: 3406
• Council of Europe Number: 10361
• Flavis Number: 5.107

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0642607
• LogD (pH = 7.4): 3.0642607
• Log P: 3.0642607
• Molar Refractivity: 49.2968 cm^3
• Polarizability: 18.9974 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 189 °C(lit.); 55°C/24mm
• Flash Point: 145.4 °F; 60°C(140°F); 63 °C
• Density: 0.845; 0.845 g/mL at 25 °C(lit.)
• Refractive Index: 1.4530; n20/D 1.452(lit.)
• Organoleptic: berry

Safety Information

• Storage Warning: Air Sensitive
• RTECS: MP6450000
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1989
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38; 36/38
• Safety Statements: 16-26-36; 23-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319; H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, 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: ≥95%; 96%
• Grade: Halal; Kosher; NI
• Contains: 0.50% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: (CH3)2CHCH2CH=C[CH(CH3)2]CHO

DETAILS

Sigma Aldrich - W340618

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum