CAS 52813-63-5 (5R)-Dihydro-5-(hydroxymethyl)-2(3H)-furanone (HCID 6950353)

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Basic information

CAS: 52813-63-5
Standard SMILES: O=C1CC[C@H](CO)O1
InChIKey: NSISJFFVIMQBRN-SCSAIBSYSA-N
Molecular formula: C5H8O3
Average molar mass: 116.11 g/mol
Monoisotopic mass: 116.04734412

Names & identifiers

Preferred name: (5R)-Dihydro-5-(hydroxymethyl)-2(3H)-furanone
IUPAC: (5R)-5-(hydroxymethyl)oxolan-2-one
English name: (R)-5-Hydroxymethyldihydrofuran-2-one
Molecular formula: C5H8O3
Molecular weight: 116.12

Names & synonyms

52813-63-5(5R)-5-(hydroxymethyl)oxolan-2-oneDTXSID201254377(5R)-Dihydro-5-(hydroxymethyl)-2(3H)-furanoneRefChem:404422DTXCID301685141801-118-2(r)-5-(hydroxymethyl)dihydrofuran-2(3h)-one(R)-(-)-Dihydro-5-(hydroxymethyl)furanone(R)-5-Hydroxymethyldihydrofuran-2-oneMFCD00040528(R)-(-)-Dihydro-5-(hydroxymethyl)-2(3H)-furanone

Show more names

(R)-4-HYDROXYMETHYL BUTYROLACTONE(r)-γ-hydroxymethyl-γ-butyrolactone(R)-5-HYDROXYMETHYL-2-OXOTETRAHYDROFURAN(R)-(-)-G-HYDROXYMETHYL- G-BUTYROLACTONEdihydro-5-(hydroxymethyl)-2(3H)-furanonezR{-Gamma-hydroxymethyl-gamma-butyro-lactone

(r)-5-hydroxymethyl-dihydro-furan-2-one(r)-5-(hydroxymethyl)-dihydrofuran-2(3h)-one2(3H)-Furanone, dihydro-5-(hydroxymethyl)-, (5R)-(r)-gamma-hydroxymethyl-gamma-butyro-lactone(5R)-5-(hydroxymethyl)tetrahydrofuran-2-oneSCHEMBL931042AKOS016842835AC-6629

Database identifiers

CAS: 52813-63-5

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 99.8

Physicochemical properties

alpha: -56 · -56 º (c=3 in chloroform)
Boiling point: 101 · 101-102 °C0.048 mm Hg(lit.)
Density: 1.238 g/mL · 1.238 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.471
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
pka: 14.12 · 14.12±0.10(Predicted)
optical activity: 20 · [α]20/D 56°, c = 3 in chloroform
BRN: 1680285 · 1680285
InChI: 1S/C5H8O3/c6-3-4-1-2-5(7)8-4/h4,6H,1-3H2/t4-/m1/s1
InChIKey: NSISJFFVIMQBRN-SCSAIBSYSA-N
SMILES: OC[C@H]1CCC(=O)O1
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Safety data

F: 10
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H302
Precautionary statements: P501-P270-P264-P301+P312+P330