propyl acetate

• ChemBase ID: 1445
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CCCOC(=O)C
• Canonical SMILES: CCCOC(=O)C
• InChI: InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
• InChIKey: YKYONYBAUNKHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl acetate
• IUPAC Systematic name: Propyl ethanoate
• IUPAC Traditional name: propyl acetate
• Synonyms: n-PROPYL ACETATE; Propyl acetate; n-Propyl ethanoate; n-Propyl acetate; Propylacetate; Acetic acid, propyl ester; n-Propyl ester of acetic acid; Propyl acetate; Propyl Acetate; n-Propyl acetate 99%; Acetic acid n-propyl ester; n-Propyl acetate; 乙酸丙酯; 乙酸正丙酯

Database IDs

• CAS Number: 109-60-4
• EC Number: 203-686-1
• MDL Number: MFCD00009372
• Beilstein Number: 1740764
• Merck Index: 147841
• PubChem SID: 24901398; 24865578; 46508631; 24901397; 160964904; 24878219
• PubChem CID: 7997
• CHEMBL: 44857
• Chemspider ID: 7706
• DrugBank ID: DB01670
• FEMA ID: 2925
• Unique Ingredient Identifier: 4AWM8C91G6
• Wikipedia Title: Propyl_acetate
• Council of Europe Number: 192c; 192
• Flavis Number: 9.002

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8018787
• LogD (pH = 7.4): 0.8018787
• Log P: 0.8018787
• Molar Refractivity: 26.6854 cm^3
• Polarizability: 10.71875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.28
• LOG S: -0.56
• Solubility (Water): 2.82e+01 g/l

PROPERTIES

Physical Property

• Solubility: 18.9 g/L in water; 18.9 mg/mL at 20 oC [STEPHEN,H & STEPHEN,T (1963)]
• Apperance: Clear, colorless liquid
• Melting Point: -92°C; -92°C; 93.4°C; -95 °C(lit.); -95°C
• Boiling Point: 101°C; 102 °C(lit.); 102°C; 99-102°C; 99-102°C
• Flash Point: 10°C (50°F); 14 °C; 14°C; 14°C(57°F); 57.2 °F
• Auto Ignition Point: 450 °C; 842 °F
• Density: 0.887; 0.888 g/ml; 0.888 g/mL at 25 °C(lit.); 0.89 g/cm^3
• Refractive Index: 1.384; 1.3840; n20/D 1.384; n20/D 1.384(lit.)
• Vapor Pressure: 25 mmHg ( 20 °C)
• Vapor Density: 3.5 (vs air)
• Hydrophobicity(logP): 1.24 [HANSCH,C ET AL. (1995)]
• Organoleptic: celery

Safety Information

• Storage Warning: Irritant/Highly Flammable
• RTECS: AJ3675000
• European Hazard Symbols: Flammable (F); Flammable (F); Irritant (Xi); Irritant (Xi)
• UN Number: 1276; UN1276
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36-66-67; R:11-36-66-67; R11, R36
• Safety Statements: 16-26-29-33; 2-16-26-29-33; S:16-26-29-33; S2, S16, S26, S29,; S33
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• NFPA704:
  

  3

  2
• LD50: 9370 mg/kg (oral, rat); 17800 mg/kg (dermal, rabbit)
• Explode Limits: 1.7 %, 37 °F; 8 %
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1276 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96.0% (GC); ≥97%; ≥98%; ≥99.5%; ≥99.7% (GC); 99%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3COOCH2CH2CH3

DETAILS

MP Biomedicals - 05222888

MP Biomedicals Rare Chemical collection

DrugBank - DB01670

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - 133108

Packaging
1 L in glass bottle
5 mL in glass bottle

Sigma Aldrich - W292508

Packaging
1 kg in glass bottle
4, 10 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - W292516

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

Sigma Aldrich - 537438

Packaging
1, 2, 2.5 L in glass bottle
20 L in steel drum
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