CAS 104-80-3 2,5-Tetrahydrofurandimethanol (HCID 97792)

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Basic information

CAS: 104-80-3
Standard SMILES: OCC1CCC(CO)O1
InChIKey: YCZZQSFWHFBKMU-UHFFFAOYSA-N
Molecular formula: C6H12O3
Average molar mass: 132.16 g/mol
Monoisotopic mass: 132.07864424

Names & identifiers

Preferred name: 2,5-Tetrahydrofurandimethanol
IUPAC: [5-(hydroxymethyl)oxolan-2-yl]methanol
English name: 2,5-BISHYDROXYMETHYL TETRAHYDROFURAN
Molecular formula: C6H12O3
Molecular weight: 132.16

Names & synonyms

104-80-32,5-Bis(hydroxymethyl)tetrahydrofuran2,5-TetrahydrofurandimethanolTetrahydro-2,5-furandimethanol2,5-Anhydro-3,4-dideoxyhexitolNSC 40741EINECS 203-239-0Hexitol, 2,5-anhydro-3,4-dideoxy-DTXSID408704462,5-Furandimethanol, tetrahydro-FHV49N1484NSC-40741

Show more names

2,5-BISHYDROXYMETHYL TETRAHYHexitol,2,5-anhydro-3,4-dideoxy-tetrahydrofuran-2,5-diyldimethanol2,5-dihydroxymethyl tetrahydrofuran2,5-Bishydroxymethyltetrahydrofurane

2,5-Bis[hydroxymethyl]tetrahydrofuranRefChem:445115DTXCID608181682,5-Furandimethanol, tetrahydro-(8CI)2,5-TETRAHYDROFURANDIMETHANOL [MI]Hexitol, 2,5-anhydro-3,4-dideoxy-(9CI)203-239-02,5-Bishydroxymethyl Tetrahydrofuran

Database identifiers

CAS: 104-80-3
PubChem CID: 97792
DTXSID: DTXSID40870446
EC Number: 203-239-0
Nikkaji: J182.187C

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 74.4

Physicochemical properties

Melting point: -50 ℃ · <-50℃
Boiling point: 261.6 ℃ · 261.6℃ at 760mmHg
Density: 1.13 · 1.130±0.06 g/cm3 (20 ºC 760 Torr)
refractive index: 1.481 · 1.4810 (589.3 nm 17.5℃)
Flash point: 112 · 112.0±17.6℃
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Ethyl Acetate (Slightly), Methanol (Slightly)
form: Oil
pka: 14.14 · 14.14±0.10(Predicted)
color: Colorless to Pale Yellow
Stability: Light Sensitive, Very Hygroscopic
InChI: InChI=1S/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2
InChIKey: YCZZQSFWHFBKMU-UHFFFAOYSA-N
SMILES: C1(CO)CCC(CO)O1
EWG's Food Scores: 1 · 1
FDA UNII: 49 N1484 · FHV49N1484

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315: 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)

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)