CAS 58888-87-2 3-Ethylpentanoic acid (HCID 134460)

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Basic information

CAS: 58888-87-2
Standard SMILES: CCC(CC)CC(=O)O
InChIKey: ATUUSOSLBXVJKL-UHFFFAOYSA-N
Molecular formula: C7H14O2
Average molar mass: 130.18 g/mol
Monoisotopic mass: 130.09937969

Names & identifiers

Preferred name: 3-Ethylpentanoic acid
IUPAC: 3-ethylpentanoic acid
English name: 3-ETHYLPENTANOIC ACID
Molecular formula: C7H14O2
Molecular weight: 130.18

Names & synonyms

3-Ethylpentanoic acid58888-87-2Pentanoic acid, 3-ethyl-DTXSID20207594RefChem:1067821DTXCID70130085MFCD017092323-ethyl-pentanoicaci3-ethyl-pentanoic acidBRN 17473273-Ethylpentanoicacid3-ethyl pentanoic acid

Show more names

SCHEMBL275809SCHEMBL276400SCHEMBL8010913SCHEMBL8014429ICA88887AKOS009220074CCG-358798AS-83066

Database identifiers

CAS: 58888-87-2
PubChem CID: 134460
DTXSID: DTXSID20207594
Nikkaji: J958.191J

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 84

Physicochemical properties

Boiling point: 210.1 °C · 210.1°C (estimate)
Density: 0.9221 · 0.9221 (rough estimate)
refractive index: 1.4078 · 1.4078 (estimate)
storage temp.: Store at room temperature
pka: 4.8 · 4.80±0.10(Predicted)
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 335 · H335-H314
Precautionary statements: 260 · P260-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS05,GHS07
Hazard statements: H335-H314
Precautionary statements: P260-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501