Cyclobutanol

HCID 76218

Notes Reactions

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Basic information

CAS: 2919-23-5
Standard SMILES: OC1CCC1
InChIKey: KTHXBEHDVMTNOH-UHFFFAOYSA-N
Molecular formula: C4H8O
Average molar mass: 72.11 g/mol
Monoisotopic mass: 72.05751487

Names & identifiers

Preferred name: Cyclobutanol
IUPAC: cyclobutanol
English name: Cyclobutanol
Molecular formula: C4H8O
Molecular weight: 72.11

Names & synonyms

Cyclobutanol2919-23-5Cyclobutyl alcoholHydroxycyclobutaneAD482C8GSTDTXSID5062712RefChem:129400DTXCID4037950220-858-1MFCD00001318Cyclobutyl hydroxideEINECS 220-858-1

Show more names

cyclobutanocydobutanol1-CyclobutanolCyclobutanol>Cyclobutane-1-olCYCLOBUTANOL, 99+%Cyclobutanol, 98+%

Cyclobutanol, >=99%UNII-AD482C8GSTSCHEMBL4955SCHEMBL21796SCHEMBL127435SCHEMBL181060SCHEMBL289020SCHEMBL990954

Database identifiers

CAS: 2919-23-5
PubChem CID: 76218
DTXSID: DTXSID5062712
ChEMBL: CHEMBL449234
UNII: AD482C8GST
EC Number: 220-858-1
Nikkaji: J80.593I

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 5
Formal charge: 0
Complexity: 30

Physicochemical properties

Melting point: 262 · 262-263 °C
Boiling point: 123 °C/733 · 123 °C/733 mmHg (lit.)
Density: 0.921 g/mL · 0.921 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.435(lit.)
Flash point: 70 °F · 70 °F
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Partly soluble.
pka: 15.31 · 15.31±0.20(Predicted)
form: Liquid
color: Clear colorless
BRN: 2035937 · 2035937
InChI: 1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2
InChIKey: KTHXBEHDVMTNOH-UHFFFAOYSA-N
SMILES: OC1CCC1
LogP: 0.228 · 0.228 (est)
CAS DataBase Reference: 2919 · 2919-23-5(CAS DataBase Reference)
FDA UNII: 482 C8GST · AD482C8GST
NIST Chemistry Reference: Cyclobutanol(2919-23-5)
EPA Substance Registry System: Cyclobutanol (2919-23-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 225 · H225
Precautionary statements: 210 · P210
Risk Statements: 10 · 10
Safety Statements: 23 · 23-24/25-16
RIDADR: 1987 · UN 1987 3/PG 2
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: II
HS Code: 29061990 · 29061990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 · Flam. Liq. 2
Limited Quantities: 1 L · 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

Safety data

wgk: 3
tsca: TSCA listed
ridadr: UN 1987 3/PG 2
hs_code: 29061990
risk_code: 10
Signal word: Danger
Symbol(GHS): GHS02
safety_code: 23-24/25-16
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225
Limited Quantities: 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Flam. Liq. 2
Precautionary statements: P210

Chemistry & industry

Applications

UsesHas synthetic applications of gold-catalyzed ring expansions. Development of novel type of transition metal-catalyzed cascade reactions utilizing small ring systems and the applications.