CAS 73991-95-4 (S)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid (HCID 641720)

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Basic information

CAS: 73991-95-4
Standard SMILES: CC1(C)OC(=O)[C@H](CC(=O)O)O1
InChIKey: IDQOCLIWDMZKBZ-BYPYZUCNSA-N
Molecular formula: C7H10O5
Average molar mass: 174.15 g/mol

Names & identifiers

Preferred name: (S)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
IUPAC: 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
English name: 2-[(4S)-2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
Molecular formula: C7H10O5
Molecular weight: 174.15

Names & synonyms

73991-95-4(S)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acidMFCD00211273((4S)-2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic(S)-(+)-2,2-Dimethyl-5-oxo-1,3-dioxolane-4-acetic acid(S)-(2,2-dimethyl-5-oxo-[1,3]dioxolan-4-yl)acetic acid1,3-dioxolane-4-acetic acid, 2,2-dimethyl-5-oxo-, (4S)-2-((4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetic acid(L)-malic acid acetonideSCHEMBL1005092

Show more names

2-[(4S)-2,2-diMethyl-5-oxo-1,3-dioxolan-4-yl]acetate(S)-[2,2-DIMETHYL-5-OXODIOXOLAN-4-YL]ACETIC ACID(S)-2,2-DIMETHYL-5-OXO-1,3-DIOXOLANE-4-ACETIC ACID(4S)-2,2-Dimethyl-5-oxo-1,3-dioxolane-4-acetic acid(S)-2,2-dimethyl-5-oxo-1,3-dioxolane-4-carboxylic acid

IDQOCLIWDMZKBZ-BYPYZUCNSA-N(S)-2-(2,2-Dimethyl-5-oxo-1,3-dioxolan-4-yl)aceticacidAKOS016844195AS-69836SY033294DB-074771CS-0101555ST50405906

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 72.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 220

Physicochemical properties

Melting point: 105 · 105-112 °C(lit.)
Boiling point: 225.11 °C · 225.11°C (rough estimate)
Density: 1.2311 · 1.2311 (rough estimate)
refractive index: 1.439 · 1.4390 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Ethyl Acetate, Methanol (Slightly)
pka: 3.96 · 3.96±0.10(Predicted)
form: Solid
color: White to Off-White
optical activity: 23 · [α]23/D +3.7°, c = 1 in chloroform
InChI: InChI=1S/C7H10O5/c1-7(2)11-4(3-5(8)9)6(10)12-7/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
InChIKey: IDQOCLIWDMZKBZ-BYPYZUCNSA-N
SMILES: O1C(=O)[C@H](CC(O)=O)OC1(C)C
UNSPSC Code: 12352005 · 12352005
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.