butyl undec-10-enoate

• ChemBase ID: 109558
• Molecular Formular: C15H28O2
• Molecular Mass: 240.38162
• Monoisotopic Mass: 240.20893014
• SMILES: CCCCOC(=O)CCCCCCCCC=C
• Canonical SMILES: CCCCOC(=O)CCCCCCCCC=C
• InChI: InChI=1S/C15H28O2/c1-3-5-7-8-9-10-11-12-13-15(16)17-14-6-4-2/h3H,1,4-14H2,2H3
• InChIKey: GRAORJFMGCQWRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl undec-10-enoate
• IUPAC Traditional name: butyl undec-10-enoate
• Synonyms: n-BUTYL UNDECYLENATE; Butyl undec-10-enoate; Butyl 10-undecenoate; 10-十一烯酸丁酯

Database IDs

• CAS Number: 109-42-2
• EC Number: 203-670-4
• MDL Number: MFCD00048776
• PubChem SID: 24900926; 162095306
• PubChem CID: 61027
• FEMA ID: 2216
• Council of Europe Number: 2103
• Flavis Number: 9.238

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1995444
• LogD (pH = 7.4): 5.1995444
• Log P: 5.1995444
• Molar Refractivity: 72.7654 cm^3
• Polarizability: 28.89051 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 249-254 °C/756 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.87 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4413(lit.)
• Organoleptic: butter; wine-like

Safety Information

• RTECS: YQ2978000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%
• Grade: FG; Kosher
• Linear Formula: H2C=CH(CH2)8CO2(CH2)3CH3

DETAILS

MP Biomedicals - 05211586

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W221600

Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in poly drum