prop-2-en-1-yl heptanoate

• ChemBase ID: 110022
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCCCCCC(=O)OCC=C
• Canonical SMILES: CCCCCCC(=O)OCC=C
• InChI: InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
• InChIKey: SJWKGDGUQTWDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl heptanoate
• IUPAC Traditional name: prop-2-en-1-yl heptanoate
• Synonyms: Heptanoic acid allyl ester; Allyl heptanoate; ALLYL HEPTANOATE; 庚酸烯丙酯

Database IDs

• CAS Number: 142-19-8
• EC Number: 205-527-1
• MDL Number: MFCD00038341
• Beilstein Number: 8544440
• PubChem SID: 24900807; 162096349
• PubChem CID: 8878
• FEMA ID: 2031
• Council of Europe Number: 369
• Flavis Number: 9.097

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1326087
• LogD (pH = 7.4): 3.1326087
• Log P: 3.1326087
• Molar Refractivity: 49.6064 cm^3
• Polarizability: 19.670214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210-212°C
• Flash Point: 179.6 °F; 74°C(165°F); 82 °C
• Density: 0.882; 0.885 g/mL at 25 °C(lit.)
• Refractive Index: 1.4291; n20/D 1.428(lit.)
• Organoleptic: apricot; banana; berry; pineapple; sweet

Safety Information

• RTECS: MJ1750000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 21/22; 21/22-36/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H315; H302-H312-H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A; 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%; 97%
• Grade: FG; Halal; Kosher
• Linear Formula: CH3(CH2)5CO2CH2CH=CH2

DETAILS

MP Biomedicals - 05213409

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W203106

Packaging
1 kg in aluminum bottle
Packaged in glass bottles
1 sample in glass bottle
4, 9 kg in steel drum