ethyl heptanoate

• ChemBase ID: 104825
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCCCCCC(=O)OCC
• Canonical SMILES: CCCCCCC(=O)OCC
• InChI: InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
• InChIKey: TVQGDYNRXLTQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl heptanoate
• IUPAC Traditional name: grape oil; wine oil
• Synonyms: Ethyl heptanoate; HEPTANOIC ACID ETHYL ESTER; Ethyl enanthate; Ethyl heptylate; Heptanoic acid ethyl ester; Enanthic acid ethyl ester; Ethyl heptanoate; 水芹酸乙酯; 庚酸乙酯

Database IDs

• CAS Number: 106-30-9
• EC Number: 203-382-9
• MDL Number: MFCD00009538
• Beilstein Number: 1752311
• Merck Index: 143835
• PubChem SID: 24901081; 24847090; 162092179; 24901080; 24886804
• PubChem CID: 7797
• Chemspider ID: 7509
• FEMA ID: 2437
• Wikipedia Title: Ethyl_heptanoate
• Council of Europe Number: 365c; 365
• Flavis Number: 9.093

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7581668
• LogD (pH = 7.4): 2.7581668
• Log P: 2.7581668
• Molar Refractivity: 45.1923 cm^3
• Polarizability: 18.069265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -66 °C(lit.); -66 °C; -66°C
• Boiling Point: 188-189 °C(lit.); 188-189 °C; 188-189°C
• Flash Point: 165.2 °F; 66°C(151°F); 74 °C
• Density: 0.860 g/cm^3; 0.868; 0.87 g/ml; 0.87 g/mL at 25 °C(lit.)
• Refractive Index: 1.412; n20/D 1.412(lit.); n20/D 1.413
• Organoleptic: berry; melon; peach; pineapple; plum; fruity

Safety Information

• RTECS: MJ2087000
• German water hazard class: 1
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 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); ≥98%; 98+%; 99%
• Grade: FG; Halal; Kosher; natural; NI; purum; ReagentPlus®
• Linear Formula: CH3(CH2)5COOC2H5

DETAILS

MP Biomedicals - 02157326

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

Sigma Aldrich - 112364

Packaging
100, 500 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 112364.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W243728

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

Sigma Aldrich - W243701

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