(2H9)pentanoic acid

• ChemBase ID: 146009
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CCCCC(=O)O
• Canonical SMILES: CCCCC(=O)O
• InChI: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: NQPDZGIKBAWPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₉)pentanoic acid
• IUPAC Traditional name: (^2H₉)pentanoic acid
• Synonyms: Pentanoic-d9 acid; Valeric-d9 acid; 氘代戊酸-d9; 氘代正戊酸-d9

Database IDs

• CAS Number: 115871-50-6
• MDL Number: MFCD00145082
• PubChem SID: 162240209; 24872811
• PubChem CID: 45934159

CALCULATED PROPERTIES

• Acid pKa: 5.0138073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75783914
• LogD (pH = 7.4): -0.9914923
• Log P: 1.3663274
• Molar Refractivity: 26.4726 cm^3
• Polarizability: 10.47515 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20--18 °C(lit.)
• Boiling Point: 185 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.022 g/mL at 25 °C
• Refractive Index: n20/D 1.4076(lit.)
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 11-38-41
• Safety Statements: 16-26-33-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 111.01 by atom % calculation
• Linear Formula: CD3(CD2)3CO2H

DETAILS

Sigma Aldrich - 493201

Packaging
5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.