2,2-dimethylpentanoic acid

• ChemBase ID: 109230
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCC(C)(C)C(=O)O
• Canonical SMILES: CCCC(C(=O)O)(C)C
• InChI: InChI=1S/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)
• InChIKey: ZRYCZAWRXHAAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpentanoic acid
• IUPAC Traditional name: 2,2-dimethylvaleric acid
• Synonyms: α,α-DIMETHYL-n-VALERIC ACID; Neoheptanoic acid; 2,2-Dimethylpentanoic acid; 2,2-Dimethylvaleric acid; 2,2-DiMethylpentanoic acid; 2,2-二甲基正戊酸; 2,2-二甲基戊酸

Database IDs

• CAS Number: 1185-39-3
• EC Number: 214-682-4
• MDL Number: MFCD00021686
• Beilstein Number: 1747703
• PubChem SID: 24866146; 162094999
• PubChem CID: 14455

CALCULATED PROPERTIES

• Acid pKa: 5.0584483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.890023
• LogD (pH = 7.4): 0.14910182
• Log P: 2.465328
• Molar Refractivity: 35.5481 cm^3
• Polarizability: 14.140562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.918 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.422

Safety Information

• RTECS: YV6487500
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: ≥97.0%; 97%
• Linear Formula: CH3CH2CH2C(CH3)2COOH

DETAILS

MP Biomedicals - 05210288

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 41740

Packaging
5 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 41740.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.