(2S)-2-hydroxy-3,3-dimethylbutanoic acid

HCID 11097105

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Grundinformationen

CAS: 21641-92-9
Standard-SMILES: CC(C)(C)[C@H](O)C(=O)O
InChIKey: FWVNWTNCNWRCOU-SCSAIBSYSA-N
Summenformel: C6H12O3
Durchschnittliche Molmasse: 132,16 g/mol

Namen und Bezeichner

Bevorzugter Name: (2S)-2-hydroxy-3,3-dimethylbutanoic acid
IUPAC: (2S)-2-hydroxy-3,3-dimethylbutanoic acid
Englischer Name: (S)-(-)-2-Hydroxy-3,3-dimethylbutyric acid
Summenformel: C6H12O3
Molmasse: 132.16

Namen und Synonyme

21641-92-9(2S)-2-hydroxy-3,3-dimethylbutanoic acidRefChem:398444624-886-9(S)-2-hydroxy-3,3-dimethylbutanoic acid(S)-(-)-2-Hydroxy-3,3-dimethylbutyric acidMFCD00192212(S)-(-)-2-Hydroxy-tert-butylacetic acid(S)-2-hydroxy-3,3-dimethyl-butyric acid(2S)-2-hydroxy-3,3-dimethyl-butanoic acid851866-86-9Butanoic acid, 2-hydroxy-3,3-dimethyl-, (2S)-

Weitere Namen anzeigen

(2S)-2-Hydroxy-3,3-dimethylbutyric acid(S)-(-)-2-Hydroxy-3,3-dimethylbutyric acid 97%(S)-(?)-2-Hydroxy-3,3-dimethylbutyric acid

G8ISCHEMBL640168FWVNWTNCNWRCOU-SCSAIBSYSA-NWAA64192AKOS016846181CS-W005786DS-5093(S)-2-hydroxy-3,3-dimethylbutanoicacid

Datenbank-Bezeichner

CAS: 21641-92-9
PubChem CID: 11097105
EC Number: 624-886-9
Nikkaji: J955.960D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 112

Physikochemische Eigenschaften

Schmelzpunkt: 48 · 48-50 °C (lit.)
Siedepunkt: 242.4 · 242.4±13.0 °C(Predicted)
Dichte: 1.1 · 1.100±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 3.91 · 3.91±0.27(Predicted)
InChI: 1S/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/t4-/m1/s1
InChIKey: FWVNWTNCNWRCOU-SCSAIBSYSA-N
SMILES: CC(C)(C)[C@H](O)C(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.