3-(tert-butoxy)propanoic acid

• ChemBase ID: 10448
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: CC(OCCC(=O)O)(C)C
• Canonical SMILES: OC(=O)CCOC(C)(C)C
• InChI: InChI=1S/C7H14O3/c1-7(2,3)10-5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
• InChIKey: KXZYUJNAHMNZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)propanoic acid
• IUPAC Traditional name: 3-(tert-butoxy)propanoic acid
• Synonyms: 3-tert-Butoxypropionic acid; 3-tert-Butoxypropanoic acid; 3-tert-Butoxypropionic acid; 3-(tert-Butoxy)propionic acid; 3-(叔丁氧基)丙酸

Database IDs

• CAS Number: 21150-73-2
• MDL Number: MFCD03426042
• PubChem SID: 160973755; 24888842
• PubChem CID: 2760949

CALCULATED PROPERTIES

• Acid pKa: 4.769215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.089372225
• LogD (pH = 7.4): -1.6866503
• Log P: 0.89350516
• Molar Refractivity: 37.6021 cm^3
• Polarizability: 14.867777 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-72°C/0.22mm; 70-72°C/0.3mm
• Density: 0.989; 0.989 g/mL at 20 °C(lit.)

Safety Information

• Storage Warning: IRRITANT, STORED UNDER ARGON; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (T)
• Empirical Formula (Hill Notation): C7H14O3

DETAILS

Sigma Aldrich - 86987

Packaging
1, 5 g in glass bottle