dodecanal

• ChemBase ID: 90512
• Molecular Formular: C12H24O
• Molecular Mass: 184.31836
• Monoisotopic Mass: 184.18271539
• SMILES: O=CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC=O
• InChI: InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
• InChIKey: HFJRKMMYBMWEAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecanal
• IUPAC Traditional name: dodecanal
• Synonyms: Lauraldehyde; dodecanal; Dodecyl aldehyde; Dodecyl aldehyde; Lauric aldehyde; Aldehyde C12; Lauric aldehyde; Laurinaldehyde; Dodecyl aldehyde; DODECANAL; Dodecanal; 月桂醛; 1-十二醛; 十二烷醛; 十二醛; 月桂醛; 樟醛; 十二醛

Database IDs

• CAS Number: 112-54-9
• EC Number: 203-983-6
• MDL Number: MFCD00007017
• Beilstein Number: 1703917
• PubChem SID: 24901206; 24893661; 24901207; 162077309
• PubChem CID: 8194
• Chemspider ID: 7902
• FEMA ID: 2615
• Wikipedia Title: Dodecanal
• Council of Europe Number: 99; 99c
• Flavis Number: 5.011

CALCULATED PROPERTIES

• Acid pKa: 17.785515
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3196917
• LogD (pH = 7.4): 4.3196917
• Log P: 4.3196917
• Molar Refractivity: 57.7542 cm^3
• Polarizability: 22.924746 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 12°C; 12°C
• Boiling Point: 184-186°C/100mm; 185 °C/100 mmHg(lit.); 185°C/100mm; 261°C
• Flash Point: 101 °C; 101°C; 101°C(214°F); 213.8 °F
• Density: 0.831 g cm^-3; 0.831 g/mL at 25 °C(lit.); 0.835
• Refractive Index: 1.435; n20/D 1.435(lit.)
• Organoleptic: floral; sweet; herbaceous; waxy; floral; waxy; herbaceous; sweet

Safety Information

• Storage Warning: Irritant
• RTECS: JR1910000; JR9100000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 38-51/53
• Safety Statements: 26-37; 61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H411
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273
• 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: ≥95%; 92%; 95%, stab. with 250ppm BHT
• Grade: FG; Halal; Kosher; natural; NI
• Linear Formula: CH3(CH2)10CHO

DETAILS

MP Biomedicals - 05213337

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D222003

Packaging
2, 100 g in glass bottle

Sigma Aldrich - W261513

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

Sigma Aldrich - W261505

Packaging
1 kg in aluminum bottle
1 sample in glass bottle
4, 8, 20 kg in comp drum