Methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

HCID 853165CAS 60456-21-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)[C@@H]1COC(C)(C)O1
InChIKey: DOWWCCDWPKGNGX-YFKPBYRVSA-N
Summenformel: C7H12O4
Durchschnittliche Molmasse: 160,17 g/mol
Monoisotopische Masse: 160,07355886

Namen und Bezeichner

Bevorzugter Name: Methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
IUPAC: methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
Englischer Name: alpha,beta-Isopropylidene-L-glyceric acid methyl ester
Summenformel: C7H12O4
Molmasse: 160.17

Namen und Synonyme

methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylateMethyl (S)-(-)-2,2-dimethyl-1,3-dioxolane-4-carboxylateRefChem:812367611-975-260456-21-5(S)-methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylateMFCD00066526alpha,beta-Isopropylidene-L-glyceric acid methyl esterMethyl 2,3-O-isopropylidene-L-glycerateMethyl (S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate(-)-Methyl (S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate(S)-Methyl 2,2-dimethyl-[1,3]dioxolane-4-carboxylate

Weitere Namen anzeigen

L-(S)-Glyceraldehyde acetonide3-PHENYLPYRAZIN-2-...METHYL ALPHA, BETA-ISOPROPYLIDENE-L-GLYCERATEα,β-isopropylidene-l-glyceric acid methyl ester2-O,3-O-Isopropylidene-L-glyceric acid methyl ester(-)-Methyl S-2,2-dimethyl-1,3-dioxolane-4-carboxylateMETHYL (S)-(-)2,2-DIMETHYL-1,3-DIOXOLANE-4-CARBOXYLATE

Methyl |A,|A-isopropylidene-L-glycerate1,3-Dioxolane-4-carboxylic acid, 2,2-dimethyl-, methyl ester, (4S)-|A,|A-Isopropylidene-L-glyceric acid methyl esterSCHEMBL1487144DOWWCCDWPKGNGX-YFKPBYRVSA-DTXSID40357404AKOS016842449CS-W008410

Datenbank-Bezeichner

CAS: 60456-21-5
PubChem CID: 853165
DTXSID: DTXSID40357404
EC Number: 611-975-2
Nikkaji: J236.251A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 44,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 164

Physikochemische Eigenschaften

Siedepunkt: 84 · 84-86 °C/15 mmHg (lit.)
Dichte: 1.106 g/mL · 1.106 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.425(lit.)
Flammpunkt: 78 °C · 78°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: liquid
Farbe: Pale yellow
BRN: 4292352 · 4292352
InChI: InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKey: DOWWCCDWPKGNGX-YFKPBYRVSA-N
SMILES: O1C[C@@H](C(OC)=O)OC1(C)C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

F: 10-23
wgk: 3
hs_code: 2932990090
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden()-Methyl (S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate can be used:As a chiral building block to make the key tetrahydrofuran subunit of ()-gymnodimine, a marine algal toxin.To prepare an enedione by reacting with dimethyl methylphosphonate, BuLi, and phenylglyoxal, which in turn is used to synthesize cyclopentenone derivatives.As a starting material for the preparation of (S)-4,5-dihydroxy-2,3-pentanedione (DPD), a precursor for autoinducer (AI)-2 in bacteria.