trans-2-Butene-1,4-diol

HCID 175854CAS 110-64-5

Substructure search Find similar structures

Basic information

Standard SMILES: OC/C=C/CO
InChIKey: ORTVZLZNOYNASJ-OWOJBTEDSA-N
Molecular formula: C4H8O2
Average molar mass: 88.11 g/mol
Monoisotopic mass: 88.05242949

Names & identifiers

Preferred name: trans-2-Butene-1,4-diol
IUPAC: (E)-but-2-ene-1,4-diol
English name: 2-Butene-1,4-diol
Molecular formula: C4H8O2
Molecular weight: 88.11

Names & synonyms

821-11-4(E)-but-2-ene-1,4-dioltrans-2-Butene-1,4-diolPenitricin C2-butene-1,4-diol, (2E)-but-2-ene-1,4-diol(E)-2-Butene-1,4-diol(2E)-2-Butene-1,4-diol(2E)-but-2-ene-1,4-diolrac-2-Butene-1,4-diolMFCD000632071,4-Butenediol

Show more names

1,4-DIHYDROXY-2-BUTENEtrans-2-Buten-1,4-diolPyridoxine Impurity 119

NSC 12602-Butene, 1,4-dihydroxy-2-Buten-1,4-diol2-BUTENE-1,4-DIOL (TRANS)trans-1,4-Dihydroxy-2-butene2-Butene-1,4-diol, (E)-DTXSID8010336840P6354W2W1

Database identifiers

CAS: 110-64-5、821-11-4
PubChem CID: 175854
DTXSID: DTXSID801033684
ChEMBL: CHEMBL3188586
UNII: 0P6354W2W1
EC Number: 617-300-8
Nikkaji: J3.835K、J549E

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 34

Experimental & physicochemical properties

Kovats Retention Index · 3 items

960

911

1983

Physicochemical properties

Melting point: 7 °C · 7 °C(lit.)
Boiling point: 131.5 °C12 · 131.5 °C12 mm Hg(lit.)
Density: 1.07 g/mL · 1.07 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.478(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform, DMSO, Methanol (Slightly)
form: Colourless to Off-White Oil to Semi-Solid
pka: 13.88 · 13.88±0.10(Predicted)
color: White or Colorless to Yellow
FDA UNII: 0 P6354W2W1 · 0P6354W2W1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36-24/25
WGK Germany: 1 · 1
RTECS: 4970000 · EM4970000
F: 23 · 23
HS Code: 29052900 · 29052900

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Safety data

F: 23
wgk: 1
rtecs: EM4970000
hs_code: 29052900
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36-24/25
Hazard statements: H302-H315-H319
Precautionary statements: P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501

Chemistry & industry

Applications

Usestrans-2-Butene-1,4-diol can be used as an extender in polyurethanes and as a catalyst precursor in the preparation of α,ω,kentro-telechelic poly(THF).