ethyl hexanoate

• ChemBase ID: 104161
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCCCCC(=O)OCC
• Canonical SMILES: CCCCCC(=O)OCC
• InChI: InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
• InChIKey: SHZIWNPUGXLXDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl hexanoate
• IUPAC Traditional name: ethyl hexanoate
• Synonyms: Caproic acid ethyl ester; Ethyl caproate; Ethyl hexanoate; CAPROIC ACID ETHYL ESTER; ETHYL CAPROATE; Hexanoic acid ethyl ester; 己酸乙酯; 羊油酸乙酯; 正己酸乙酯; 己酸乙酯

Database IDs

• CAS Number: 123-66-0
• EC Number: 204-640-3
• MDL Number: MFCD00009511
• Beilstein Number: 1701293
• Merck Index: 143777
• PubChem SID: 24848926; 24901083; 24852899; 162092734; 24901082
• PubChem CID: 31265
• FEMA ID: 2439
• Council of Europe Number: 310
• Flavis Number: 9.06

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3135982
• LogD (pH = 7.4): 2.3135982
• Log P: 2.3135982
• Molar Refractivity: 40.5913 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -67°C
• Boiling Point: 165-167 °C; 166°C; 168 °C(lit.)
• Flash Point: 127.4 °F; 49°C(121°F); 53 °C
• Density: 0.869 g/mL at 25 °C(lit.); 0.87 g/ml; 0.871 g/mL at 20 °C(lit.); 0.873
• Refractive Index: 1.4075; n20/D 1.407; n20/D 1.407(lit.)
• Vapor Density: 5 (vs air)
• Organoleptic: apple; banana; pineapple; wine-like; apple; banana; wine-like

Safety Information

• RTECS: MO7735000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 3272 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens; tree nuts, no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); ≥99%; ≥99.0%; 99%
• Grade: FG; Halal; Kosher; natural; NI; purum; SAJ special grade
• Linear Formula: CH3(CH2)4COOC2H5

DETAILS

MP Biomedicals - 05207818

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154925

(Ethyl caproate) Purity: 99% 1 ml = approx. 0.87 g

Sigma Aldrich - 148962

Packaging
5, 100 mL in glass bottle

Sigma Aldrich - W243914

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

Sigma Aldrich - W243906

Packaging
1 kg in glass bottle
4 kg in steel drum
1 sample in glass bottle
9, 20 kg in comp drum