methyl heptanoate

• ChemBase ID: 107381
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCCCCCC(=O)OC
• Canonical SMILES: CCCCCCC(=O)OC
• InChI: InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
• InChIKey: XNCNNDVCAUWAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl heptanoate
• IUPAC Traditional name: methyl heptanoate
• Synonyms: METHYL HEPTANOATE; Heptanoic acid methyl ester; Methyl heptanoate; Methyl enanthate; Methyl heptanoate; Methyl enanthate; 庚酸甲基酯; 庚酸甲酯; 甲基庚酸酯; 庚酸甲酯

Database IDs

• CAS Number: 106-73-0
• EC Number: 203-428-8
• MDL Number: MFCD00009537
• Beilstein Number: 1747147
• PubChem SID: 24886807; 24886806; 162093381; 24901272; 24848929
• PubChem CID: 7826
• FEMA ID: 2705
• Council of Europe Number: 368
• Flavis Number: 9.096

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4013588
• LogD (pH = 7.4): 2.4013588
• Log P: 2.4013588
• Molar Refractivity: 40.4437 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

• Boiling Point: 171-172 °C(lit.); 172°C; 172-173 °C(lit.)
• Flash Point: 125.6 °F; 52 °C
• Density: 0.87 g/mL at 25 °C(lit.); 0.870 g/ml; 0.880 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.411; n20/D 1.411(lit.)
• Organoleptic: berry; green

Safety Information

• RTECS: MJ2297500
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38; R:10
• Safety Statements: 16-26-36; S:9-16-29
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥99%; ≥99.0% (GC); ≥99.8% (GC); 99%
• Grade: analytical standard; Kosher; puriss.
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)5COOCH3
• Empirical Formula (Hill Notation): C8H16O2

DETAILS

MP Biomedicals - 05203495

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W270504

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

Sigma Aldrich - 75218

Packaging
1, 5 mL in glass bottle