1,10-diethyl decanedioate

• ChemBase ID: 109424
• Molecular Formular: C14H26O4
• Molecular Mass: 258.35384
• Monoisotopic Mass: 258.18310931
• SMILES: CCOC(=O)CCCCCCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCCCCCC(=O)OCC
• InChI: InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3
• InChIKey: ONKUXPIBXRRIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,10-diethyl decanedioate
• IUPAC Traditional name: diethyl sebacate
• Synonyms: DIETHYL SEBACATE; Sebacic acid diethyl ester; Diethyl sebacate; 1,10-diethyl decanedioate; Diethyl decanedioate; 皮脂酸乙酯; 癸二酸二乙酯

Database IDs

• CAS Number: 110-40-7
• EC Number: 203-764-5
• MDL Number: MFCD00009219
• Beilstein Number: 1790779
• PubChem SID: 24854776; 24901031; 162095343
• PubChem CID: 8049
• FEMA ID: 2376
• Council of Europe Number: 623
• Flavis Number: 9.475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.274333
• LogD (pH = 7.4): 3.274333
• Log P: 3.274333
• Molar Refractivity: 70.1784 cm^3
• Polarizability: 28.057285 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1 - 2°C; 1-2 °C(lit.)
• Boiling Point: 312 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.963 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.436(lit.)
• Hydrophobicity(logP): 3.902
• Organoleptic: melon; wine-like; quince

Safety Information

• RTECS: VS1180000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• 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: ≥98%; 95%; 95+%; 98%
• Grade: FG; Halal; Kosher
• Linear Formula: C2H5OCO(CH2)8COOC2H5

DETAILS

MP Biomedicals - 05211003

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W237604

Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - 246077

Packaging
100, 500 mL in poly bottle