octadec-9-enoyl chloride

• ChemBase ID: 104456
• Molecular Formular: C18H33ClO
• Molecular Mass: 300.90702
• Monoisotopic Mass: 300.22199336
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)Cl
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)Cl
• InChI: InChI=1S/C18H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3
• InChIKey: MLQBTMWHIOYKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadec-9-enoyl chloride; (9E)-octadec-9-enoyl chloride
• IUPAC Traditional name: octadec-9-enoyl chloride; (9E)-octadec-9-enoyl chloride
• Synonyms: Oleoyl chloride; OLEOYL CHLORIDE; trans-9-Octadecenoyl chloride; ELAIDOYL CHLORIDE; (9E)-octadec-9-enoyl chloride; 油酰氯

Database IDs

• CAS Number: 112-77-6; 7459-35-0
• EC Number: 204-005-0
• MDL Number: MFCD00134332; MFCD00000769
• Beilstein Number: 1211748
• PubChem SID: 162092723; 24862853
• PubChem CID: 5702750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.317128
• LogD (pH = 7.4): 7.317128
• Log P: 7.317128
• Molar Refractivity: 91.2607 cm^3
• Polarizability: 35.575684 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 220 - 223°C
• Boiling Point: 193 °C/4 mmHg(lit.)
• Flash Point: 171 °C; 339.8 °F
• Density: 0.91 g/mL at 25 °C(lit.); 0.94 g/ml
• Refractive Index: n20/D 1.463(lit.)
• Hydrophobicity(logP): 8.111

Safety Information

• Storage Condition: 0°C; Room Temperature (15-30°C)
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760; 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 85%; 95%; 99%
• Grade: technical grade
• Linear Formula: CH3(CH2)7CH=CH(CH2)7COCl

DETAILS

MP Biomedicals - 02157916

Purity: 99%

MP Biomedicals - 02155993

Purity: 99% 1 ml = approx. 0.94 g

Sigma Aldrich - 367850

Packaging
100, 500 mL in glass bottle