Basic information
- Standard SMILES
OCC1CCC1- InChIKey
WPOPOPFNZYPKAV-UHFFFAOYSA-N- Molecular formula
- C5H10O
- Average molar mass
- 86.13 g/mol
- Monoisotopic mass
- 86.07316494
Overview
potential anti-amoebic agent; inhibits alcohol dehydrogenase 2 from Entamoeba histolytica
Names & identifiers
- Preferred name
- Cyclobutylcarbinol
- IUPAC
- cyclobutylmethanol
- English name
- Cyclobutanemethanol
- Molecular formula
- C5H10O
- Molecular weight
- 86.13
Names & synonyms
CyclobutylmethanolcyclobutylcarbinolRefChem:129398Cyclobutanemethanol4415-82-1Hydroxymethylcyclobutane(Hydroxymethyl)cyclobutaneMFCD00001330C5H10OMUZ4H2286Icyclobutyl methanolCyclobutYl-Methanol
Show more names
CyclobutylMethanocyclobutaneMethanoRARECHEM AK ML 0579CYCLOBUTANECARBINOLCyclobutane-1-methanolCyclobutanemethanol,99%Cyclobutanemethanol >
Cyclobutane carbinolEINECS 224-575-4Cyclobutanemethanol, 99%CYCLOBUTANE METHANOLSCHEMBL5461UNII-MUZ4H2286ISCHEMBL22101SCHEMBL129300
Database identifiers
- CAS
4415-82-1- PubChem CID
- 78130
- DTXSID
DTXSID40196057- UNII
- MUZ4H2286I
- EC Number
- 224-575-4
- Nikkaji
- J80.828H
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 39.2
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
Physical DescriptionLiquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 68.5 °C · 68.5 °C
- Boiling point
- 143 · 143-144 °C(lit.)
- Density
- 0.913 g/mL · 0.913 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.446(lit.)
- Flash point
- 104 °F · 104 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- pka
- 15.26 · 15.26±0.10(Predicted)
- form
- Liquid
- color
- Clear colorless
- Water Solubility
- immiscible
- BRN
- 2036027 · 2036027
- InChI
- InChI=1S/C5H10O/c6-4-5-2-1-3-5/h5-6H,1-4H2
- InChIKey
- WPOPOPFNZYPKAV-UHFFFAOYSA-N
- SMILES
- C1(CO)CCC1
- CAS DataBase Reference
- 4415 · 4415-82-1(CAS DataBase Reference)
- FDA UNII
- 4 H2286I · MUZ4H2286I
- NIST Chemistry Reference
- Cyclobutanemethanol(4415-82-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 210 · P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P241-P280a-P501a
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Risk Statements
- 10 · 10
- Safety Statements
- 16 · 16-24/25
- RIDADR
- 1987 · UN 1987 3/PG 3
- WGK Germany
- 3 · 3
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29061900 · 29061900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 54 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Status: Active Update: 16-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25851
Hydroxymethylcyclobutane: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Cyclopropanemethanol.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1987 3/PG 3
- hs_code
- 29061900
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16-24/25
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P241-P280a-P501a
Chemistry & industry
Applications
UsesCyclobutanemethanol was used in the synthesis of bicyclic lactone.
General DescriptionOxidation of cyclobutanemethanol in the presence of lead tetraacetate and lead tetraacetate/metal chloride has been investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
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