2,6-dimethylhept-5-enal

• ChemBase ID: 90507
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: O=CC(CCC=C(C)C)C
• Canonical SMILES: O=CC(CCC=C(C)C)C
• InChI: InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3
• InChIKey: YGFGZTXGYTUXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylhept-5-enal
• IUPAC Traditional name: 2,6-dimethylhept-5-en-1-al
• Synonyms: 2-Formyl-6-methylhept-5-ene; 2,6-Dimethylhept-5-enal; Melonal; 2,6-Dimethyl-5-heptenal; 2,6-DIMETHYL-5-HEPTEN-1-AL; 甜瓜醛; 2,6-二甲基-5-庚烯醛

Database IDs

• CAS Number: 106-72-9
• EC Number: 203-427-2
• MDL Number: MFCD00006981
• PubChem SID: 24901040; 24858640; 162077304
• PubChem CID: 61016
• FEMA ID: 2389
• Council of Europe Number: 2006
• Flavis Number: 5.074

CALCULATED PROPERTIES

• Acid pKa: 18.03191
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5212743
• LogD (pH = 7.4): 2.5212743
• Log P: 2.5212743
• Molar Refractivity: 44.7223 cm^3
• Polarizability: 17.15133 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 116-124 °C/100 mmHg(lit.); 116-124°C/100mm; 116-129°C/100mm
• Flash Point: 141.8 °F; 60°C; 60°C(141°F); 61 °C
• Density: 0.851 g/mL at 25 °C; 0.879; 0.879 g/mL at 25 °C
• Refractive Index: 1.444; 1.4441; n20/D 1.444(lit.)
• Organoleptic: cantaloupe; cucumber; grapefruit; lemon; melon; peach; watermelon; vegetable

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive
• RTECS: MJ8797000
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1989
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 80%; 85%
• Grade: Halal; technical grade
• Description: May contain a suitable antioxidant
• Linear Formula: (CH3)2C=CHCH2CH2CH(CH3)CHO

DETAILS

Sigma Aldrich - 307963

Packaging
25 g in glass bottle

Sigma Aldrich - W238902

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