pentyl acetate

• ChemBase ID: 106206
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCCCOC(=O)C
• Canonical SMILES: CCCCCOC(=O)C
• InChI: InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
• InChIKey: PGMYKACGEOXYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl acetate
• IUPAC Traditional name: amyl acetate
• Synonyms: Pentyl acetate; Amyl acetate; Pentyl acetate; Amyl acetate; Acetic acid n-pentyl ester; n-Amyl acetate; n-Pentyl acetate; prim-Amyl acetate; prim-Pentyl acetate; AMYL ACETATE, CERTIFIED GRADE; AMYL ACETATE; Acetic acid n-amyl ester; Acetic acid pentyl ester; n-Amyl acetate; Amyl ethanoate; Pear oil; Pentyl ethanoate; 乙酸戊酯; 乙酸戊酯; 醋酸戊酯; 醋酸正戊酯; 乙酸正戊酯; 乙酸正戊酯

Database IDs

• CAS Number: 628-63-7
• EC Number: 211-047-3
• MDL Number: MFCD00009500
• Beilstein Number: 1744753
• PubChem SID: 24846925; 162093137; 24902016; 24865948; 24869665
• PubChem CID: 12348
• CHEBI ID: 167899
• CHEMBL: 47769
• Chemspider ID: 11843
• MeSH Name: Amyl+acetate
• Unique Ingredient Identifier: 92Q24NH7AS
• Wikipedia Title: Amyl_acetate
• Council of Europe Number: 211
• Flavis Number: 9.021

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6910161
• LogD (pH = 7.4): 1.6910161
• Log P: 1.6910161
• Molar Refractivity: 35.8874 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: water: 10 g/l (20 °C)
• Melting Point: -100 °C(lit.); -100°C; -70.8 °C (-95.4 °F); -70.8°C; -71 °C
• Boiling Point: 142°C; 142-149 °C(lit.); 149 °C; 149.25 °C (300.7 °F); 149.25°C
• Flash Point: 102.2 °F; 24°C(75°F); 39 °C
• Auto Ignition Point: 360-380 °C (680-716 °F); 680 °F; 714 °F
• Density: 0.876; 0.876 at 20 °C (water = 1); 0.876 g/cm3; 0.876 g/ml; 0.876 g/mL at 25 °C(lit.)
• Refractive Index: 1.4030; n20/D 1.401; n20/D 1.402(lit.); n20/D 1.403
• Vapor Pressure: 4 mmHg ( 20 °C); 5 mm Hg (0.67 kPa) at 25 °C
• Vapor Density: 4.5 (air = 1); 4.5 (vs air)
• Organoleptic: banana; earthy; ethereal

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AJ1925000
• European Hazard Symbols: Flammable (F); Nature polluting (N)
• UN Number: 1104; UN 1104; UN1104
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 3; III
• Australian Hazchem: 3Y
• Risk Statements: 10; 10-66; R:10-53
• Safety Statements: 23-24/25; 23-25; S:9-16-29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1104 3/PG 3
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95.0% (GC); ≥98.5% (GC); ≥99%; ≥99.7% (GC); 99%
• Grade: NI; puriss. p.a.; purum
• Impurities: ≤1% isopentyl acetate
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3COO(CH2)4CH3; CH3COOCH2C4H9

DETAILS

MP Biomedicals - 05207085

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W504009

Application
Banana essence. Used as test odorant in studies of olfactory function and in studies of the psychosocial effects of odor.
Packaging
1 kg in poly bottle
4, 8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum
500 g in poly bottle

Sigma Aldrich - 41464

Application
Banana essence. Used as test odorant in studies of olfactory function and in studies of the psychosocial effects of odor.

Sigma Aldrich - 109584

Application
Banana essence. Used as test odorant in studies of olfactory function and in studies of the psychosocial effects of odor.
Packaging
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 46022

Application
Banana essence. Used as test odorant in studies of olfactory function and in studies of the psychosocial effects of odor.