ethyl 2-hydroxypentanoate

• ChemBase ID: 104873
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: CCCC(O)C(=O)OCC
• Canonical SMILES: CCCC(C(=O)OCC)O
• InChI: InChI=1S/C7H14O3/c1-3-5-6(8)7(9)10-4-2/h6,8H,3-5H2,1-2H3
• InChIKey: MQGTZMCASHTGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxypentanoate
• IUPAC Traditional name: ethyl 2-hydroxypentanoate
• Synonyms: Ethyl 2-hydroxyvalerate; DL-2-Hydroxypentanoic acid ethyl ester; Ethyl DL-2-hydroxyvalerate; DL-α-HYDROXYVALERIC ACID ETHYL ESTER; DL-ETHYL-α-HYDROXY VALERATE; DL-α-Hydroxyvaleric acid ethyl ester; Ethyl (±)-2-hydroxyvalerate; 2-羟基戊酸乙酯; (±)-2-羟基戊酸乙酯; DL-α-羟基戊酸乙酯; DL-2-羟基戊酸乙酯

Database IDs

• CAS Number: 6938-26-7
• EC Number: 230-066-8
• MDL Number: MFCD00042730
• Beilstein Number: 1721587
• PubChem SID: 24880302; 24895829; 162091736
• PubChem CID: 96120

CALCULATED PROPERTIES

• Acid pKa: 12.707642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99796355
• LogD (pH = 7.4): 0.9979614
• Log P: 0.99796355
• Molar Refractivity: 37.4825 cm^3
• Polarizability: 15.040717 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 141.8 °F; 142 °F; 61 °C
• Density: 0.98 g/ml; 0.98 g/mL at 25 °C(lit.); 0.983 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.421

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%
• Linear Formula: CH3CH2CH2CH(OH)COOC2H5
• Empirical Formula (Hill Notation): C7H14O3

DETAILS

MP Biomedicals - 02157511

1 ml = approx. 0.98 g

Sigma Aldrich - 56650

Packaging
10 mL in glass bottle