methyl hexanoate

• ChemBase ID: 102607
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCCCC(=O)OC
• Canonical SMILES: CCCCCC(=O)OC
• InChI: InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
• InChIKey: NUKZAGXMHTUAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl hexanoate
• IUPAC Traditional name: methyl hexanoate
• Synonyms: METHYL CAPROATE; Methyl hexanoate; CAPROIC ACID METHYL ESTER; CAPROIC ACID METHYL ESTER; METHYL CAPROATE; Methyl hexanoate; Hexanoic acid methyl ester; 己酸甲基酯; 甲基己酸酯; 己酸甲酯

Database IDs

• CAS Number: 106-70-7
• EC Number: 203-425-1
• MDL Number: MFCD00009510
• Beilstein Number: 1744683
• PubChem SID: 24855443; 162089957; 24901278; 24852927; 24852929; 24901277
• PubChem CID: 7824
• FEMA ID: 2708
• Council of Europe Number: 319; 319c
• Flavis Number: 9.069

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9567902
• LogD (pH = 7.4): 1.9567902
• Log P: 1.9567902
• Molar Refractivity: 35.8427 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

• Melting Point: -71 °C(lit.); -71°C
• Boiling Point: 149-151 °C; 150-151°C; 151 °C(lit.)
• Flash Point: 109.4 °F; 43 °C; 45°C(113°F)
• Density: 0.88 g/ml; 0.884 g/mL at 20 °C(lit.); 0.885; 0.885 g/mL at 25 °C(lit.)
• Refractive Index: 1.4050; n20/D 1.405; n20/D 1.405(lit.)
• Organoleptic: ethereal; pineapple; pineapple; ethereal

Safety Information

• RTECS: MO8401400
• UN Number: 3272; UN3272
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 24/25
• 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 3272 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~99%; ≥99%; ≥99.0% (GC); ≥99.8% (GC); 99%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; puriss.
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)4COOCH3

DETAILS

MP Biomedicals - 02102311

Purity: ~99%
1 ml = 0.88

MP Biomedicals - 05209763

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W270814

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

Sigma Aldrich - 259942

Packaging
100, 500 mL in glass bottle