methyl nonanoate

• ChemBase ID: 1407
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: C(=O)(CCCCCCCC)OC
• Canonical SMILES: CCCCCCCCC(=O)OC
• InChI: InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
• InChIKey: IJXHLVMUNBOGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl nonanoate
• IUPAC Traditional name: methyl nonanoate (ester); methyl nonanoate
• Synonyms: Nonanoic acid methyl ester; Methyl pelargonate; Methyl nonanoate; Methyl Nonanoate (Ester); 甲基壬酸酯; 壬酸甲酯

Database IDs

• CAS Number: 1731-84-6
• EC Number: 217-052-7
• MDL Number: MFCD00009569
• Beilstein Number: 1754521
• PubChem SID: 160964867; 24901290; 24886980; 46507519; 24854766; 24886979
• PubChem CID: 15606
• FEMA ID: 2724
• Council of Europe Number: 389
• Flavis Number: 9.108

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.290496
• LogD (pH = 7.4): 3.290496
• Log P: 3.290496
• Molar Refractivity: 49.6457 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

ALOGPS 2.1

• Log P: 3.96
• LOG S: -3.58
• Solubility (Water): 4.55e-02 g/l

PROPERTIES

Physical Property

• Boiling Point: 213-214 °C(lit.)
• Flash Point: 188.6 °F; 189 °F; 87 °C
• Density: 0.875 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.421(lit.); n20/D 1.422
• Organoleptic: coconut; wine-like; nutty

Safety Information

• RTECS: RA6906000
• German water hazard class: 3
• 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)
• Storage Temperature: -20°C

Product Information

• Purity: ≥97%; ≥98%; ≥98.5% (GC); ≥99.8% (GC); 98%
• Grade: analytical standard; Kosher; NI; puriss.
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)7COOCH3

DETAILS

DrugBank - DB01631

Drug information: experimental

Sigma Aldrich - 245895

Packaging
10 g in glass bottle

Sigma Aldrich - W272418

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