2-Hydroxyhexanoic acid

HCID 99824CAS 6064-63-7

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Grundinformationen

Standard-SMILES: CCCCC(O)C(=O)O
InChIKey: NYHNVHGFPZAZGA-UHFFFAOYSA-N
Summenformel: C6H12O3
Durchschnittliche Molmasse: 132,16 g/mol
Monoisotopische Masse: 132,07864424

Überblick

2-hydroxyhexanoic acid is a hydroxy fatty acid that is caproic (hexanoic) acid substituted by a hydroxy group at position 2. It has a role as an animal metabolite. It is functionally related to a hexanoic acid. It is a conjugate acid of a 2-hydroxyhexanoate.

Namen und Bezeichner

Bevorzugter Name: 2-Hydroxyhexanoic acid
IUPAC: 2-hydroxyhexanoic acid
Lokaler Name: DL-2-Hydroxyhexansure
Englischer Name: 2-Hydroxyhexanoic acid
Summenformel: C6H12O3
Molmasse: 132.16

Namen und Synonyme

2-Hydroxyhexanoic acid2-hydroxycaproic acidDL-2-Hydroxycaproic acidDL-2-Hydroxyhexanoic acidDL-alpha-Hydroxycaproic acidHexanoic acid, 2-hydroxy-L58MR7E927EINECS 227-991-4DL-.ALPHA.-HYDROXYCAPROIC ACIDNSC-227903CHEBI:86542DTXSID90863686

Weitere Namen anzeigen

2-Hydroxycapoic acidHydroxycaproic acid.DL-A-HYDROXYCAPROIC ACID2-Hydroxyhexanoic acid 98%DL-2-HYDROXYCAPROICACID,95+%DL-α-Hydroxycaproic acid ,95%DL-ALPHA-HYDROXYCAPROIC ACID, 95

NSC 227903RefChem:473454DTXCID10812272(+-)-2-HYDROXYCAPROIC ACID2-HYDROXYCAPROIC ACID, (+-)-227-991-4(2S)-2-hydroxyhexanoic acid6064-63-7

Datenbank-Bezeichner

CAS: 6064-63-7
PubChem CID: 99824
DTXSID: DTXSID90863686
ChEBI: CHEBI:86542
UNII: L58MR7E927
EC Number: 227-991-4
Nikkaji: J227.277F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 9
Formalladung: 0
Komplexität: 90,3

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]

LogP0.81

Melting Point55 - 58 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 60 · 60-62 °C(lit.)
Siedepunkt: 277.83 °C · 277.83°C (rough estimate)
Dichte: 1.016 · 1.0160 (rough estimate)
Brechungsindex: 1.4828 · 1.4828 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 20 °C · −20°C
Löslichkeit: Methanol (Slightly), Water (Slightly)
Aggregatzustand: Solid
pka: 3.86 · 3.86±0.21(Predicted)
Farbe: White to Off-White
InChI: 1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
InChIKey: NYHNVHGFPZAZGA-UHFFFAOYSA-N
SMILES: CCCCC(O)C(O)=O

Sicherheit und Regulatorisches

Gefahrenhinweise

Regulatory InformationHexanoic acid, 2-hydroxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.