prop-2-en-1-yl hexanoate

• ChemBase ID: 125692
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: O=C(OCC=C)CCCCC
• Canonical SMILES: CCCCCC(=O)OCC=C
• InChI: InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
• InChIKey: RCSBILYQLVXLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl hexanoate
• IUPAC Traditional name: allyl caproate
• Synonyms: Allyl caproate; Allyl n-caproate; 2-Propenyl n-hexanoate; Hexanoic acid, 2-propenyl ester; Allyl hexanoate; Allyl hexanoate; 凤梨醛; 己酸烯丙酯

Database IDs

• CAS Number: 123-68-2
• EC Number: 204-642-4
• MDL Number: MFCD00038339
• PubChem SID: 162220042; 24900809; 24900808
• PubChem CID: 31266
• Chemspider ID: 29006
• FEMA ID: 2032
• Wikipedia Title: Allyl_hexanoate
• Council of Europe Number: 2181
• Flavis Number: 9.244

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.68804
• LogD (pH = 7.4): 2.68804
• Log P: 2.68804
• Molar Refractivity: 45.0054 cm^3
• Polarizability: 17.827818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Colorless to pale yellow clear liquid
• Boiling Point: 190-191 °C; 75-76 °C (15 mmHg); 75-76 °C/15 mmHg(lit.)
• Flash Point: 150.8 °F; 66 °C
• Density: 0.887 g/mL at 25 °C(lit.); 0.887 g/mL; 0.884-0.892 g/mL
• Refractive Index: n20/D 1.424(lit.)
• Organoleptic: fatty; pineapple; pineapple; sweet

Safety Information

• RTECS: MO6125000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-24-51/53; R22 R24 R51/53
• Safety Statements: 36/37-45-61; S2 S26 S36/37/39 S45 S61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H411
• GHS Precautionary statements: P273-P280-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• 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+%
• Grade: FG; Halal; Kosher; natural
• Linear Formula: CH3(CH2)4CO2CH2CH=CH2

DETAILS

Sigma Aldrich - W203211

Packaging
1 kg in glass bottle
25 g in poly bottle
Packaged in glass bottles
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum

Sigma Aldrich - W203203

Packaging
1 kg in poly bottle
Packaged in glass bottles
1 sample in glass bottle
4, 20 kg in poly drum