(+)-Pantolactone

HCID 736053

Notes Reactions

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Basic information

CAS: 5405-40-3
Standard SMILES: CC1(C)COC(=O)[C@H]1O
InChIKey: SERHXTVXHNVDKA-SCSAIBSYSA-N
Molecular formula: C6H10O3
Average molar mass: 130.14 g/mol
Monoisotopic mass: 130.06299418

Names & identifiers

Preferred name: (+)-Pantolactone
IUPAC: (3S)-3-hydroxy-4,4-dimethyloxolan-2-one
English name: L-PANTOLACTONE
Molecular formula: C6H10O3
Molecular weight: 130.14

Names & synonyms

5405-40-3(+)-pantolactonePantolactone, (S)-FD4U4CPB7D(S)-2-Hydroxy-3,3-dimethyl-4-butanolideDTXSID801316664(3S)-dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanoneRefChem:390623DTXCID901022521626-470-2(S)-3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one(S)-(+)-Pantolactone

Show more names

L-PantolaCLoneL-(+)-PANTOYL LACTONE(S)-(+)-Pantolactone 97%L-PANTOLACTONE ISO 9001：2015 REACH(3S)-3-hydroxy-4,4-dimethyl-2-oxolanone

L-Pantolactone(3S)-3-hydroxy-4,4-dimethyloxolan-2-oneMFCD00216625L-(+)-Pantolactone2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (3S)-CS-W013437(S)-3-hydroxy-4,4-dimethydihydrofuran-2-(3H)-one(S)?-?(+)?-?Pantolactone

Database identifiers

CAS: 5405-40-3
PubChem CID: 736053
DTXSID: DTXSID801316664
UNII: FD4U4CPB7D
EC Number: 626-470-2
Nikkaji: J94.837C

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 139

Physicochemical properties

Melting point: 90 · 90-94 °C
Boiling point: 120 · 120-122 °C/15 mmHg(lit.)
Density: 1.1066 · 1.1066 (rough estimate)
vapor pressure: 8.44 Pa · 8.44Pa at 25℃
refractive index: 1.473 · 1.4730 (estimate)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly), Water (Slightly)
form: Solid
pka: 13.12 · 13.12±0.40(Predicted)
color: White to Off-White
optical activity: 22 · [α]22/D +50.0°, c = 0.5 in H2O
Water Solubility: Soluble in water, hardly soluble in alcohol.
BRN: 4659425 · 4659425
InChI: 1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m1/s1
InChIKey: SERHXTVXHNVDKA-SCSAIBSYSA-N
SMILES: CC1(C)COC(=O)[C@H]1O
LogP: -0.69 at · -0.69 at 21℃ and pH6.3-6.5
Surface tension: 71.69 mN/m · 71.69mN/m at 1g/L and 20℃
CAS DataBase Reference: 5405 · 5405-40-3(CAS DataBase Reference)
FDA UNII: 4 U4CPB7D · FD4U4CPB7D
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
WGK Germany: 3 · 3
F: 3 · 3-10
HS Code: 2932190090 · 2932190090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Eye Dam. 1
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H318 (97.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationREACH registered substance: (S)-2-Hydroxy-3,3-dimethyl-4-butanolide (EC: 626-470-2)

Hazard Classes and CategoriesEye Dam. 1 (97.6%)

Safety data

F: 3-10
wgk: 3
hs_code: 2932190090
risk_code: 41
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
safety_code: 26-39
Storage Class: 11 - Combustible Solids
Hazard statements: H318
REACH Registrations: Inactive
Hazard Classifications: Eye Dam. 1
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses(S)-(+)-Pantolactone is a versatile cyclic ester reactant used in the preparation of tunable ligands carbohydrate-derived diarylphosphinites for asymetric catalysis hydrovinylation of styrene derivatives.