methyl pentanoate

• ChemBase ID: 105094
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CCCCC(=O)OC
• Canonical SMILES: CCCCC(=O)OC
• InChI: InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
• InChIKey: HNBDRPTVWVGKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pentanoate
• IUPAC Traditional name: methyl valerate
• Synonyms: METHYL VALERATE; Methyl pentanoate; VALERIC ACID METHYL ESTER; Methyl valerate; Mentholum valerianicum; Methyl pentanoate; Methyl valerate; Valeric acid methyl ester; 甲基戊酸酯; 戊酸甲酯

Database IDs

• CAS Number: 624-24-8
• EC Number: 210-838-0
• MDL Number: MFCD00009478
• Beilstein Number: 1741905
• PubChem SID: 24901309; 24890013; 24890012; 162092331; 24848928
• PubChem CID: 12206
• Chemspider ID: 11706
• FEMA ID: 2752
• Wikipedia Title: Methyl_pentanoate
• Council of Europe Number: 588
• Flavis Number: 9.182

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5122216
• LogD (pH = 7.4): 1.5122216
• Log P: 1.5122216
• Molar Refractivity: 31.2417 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <25 °C; -91°C
• Boiling Point: 126 °C; 126-128°C; 128 °C(lit.)
• Flash Point: 22 °C; 22°C(71°F); 71.6 °F
• Density: 0.875 g/mL at 25 °C(lit.); 0.88 g/ml; 0.885; 0.89 g/cm^3
• Refractive Index: 1.3970; n20/D 1.397; n20/D 1.397(lit.); n20/D 1.398
• Organoleptic: fruity; nutty

Safety Information

• Storage Condition: 2-8°C
• RTECS: YV7750500
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3272; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-20
• Safety Statements: 7/9-16; 9-23-36-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H331; H225-H332
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P403+P235-P501A; P210-P261-P311
• 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 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~99%; ≥98.0% (GC); ≥99%; ≥99.8% (GC); 99%
• Grade: analytical standard; FG; Kosher; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)3CO2CH3

DETAILS

MP Biomedicals - 02158784

Purity: ~99%
1 ml = approx. 0.88 g

MP Biomedicals - 05225300

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W275204

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

Sigma Aldrich - 148997

Packaging
100 mL in glass bottle