methyl non-3-enoate

• ChemBase ID: 148432
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCCCC/C=C/CC(=O)OC
• Canonical SMILES: CCCCC/C=C/CC(=O)OC
• InChI: InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h7-8H,3-6,9H2,1-2H3
• InChIKey: MTDCXFZGUVZRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl non-3-enoate; methyl (3E)-non-3-enoate
• IUPAC Traditional name: methyl non-3-enoate; methyl (3E)-non-3-enoate
• Synonyms: Methyl 3-nonenoate; trans-Nonenoic acid methyl ester; Methyl trans-3-nonenoate; 3-壬烯酸甲酯; 反式-3-癸烯甲酯

Database IDs

• CAS Number: 36781-67-6; 13481-87-3
• EC Number: 236-786-9
• MDL Number: MFCD00065419
• PubChem SID: 162242608; 24901853
• PubChem CID: 5366844
• FEMA ID: 3710
• Flavis Number: 9.298

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9285746
• LogD (pH = 7.4): 2.9285746
• Log P: 2.9285746
• Molar Refractivity: 50.7623 cm^3
• Polarizability: 19.670214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 190.4 °F; 88 °C
• Density: 0.885 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.436(lit.)
• Organoleptic: melon

Safety Information

• German water hazard class: 2
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%; 98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3(CH2)4CH=CHCH2CO2CH3

DETAILS

Sigma Aldrich - W371009

Packaging
1 kg in aluminum bottle
4kg packaged in closed-head poly drums; sample, 1kg packaged in glass bottles
1 sample in glass bottle
100 g in poly bottle
4 kg in poly drum