4-Methylpentyn-3-ol

HCID 98279

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Basic information

CAS: 565-68-4
Standard SMILES: C#CC(O)C(C)C
InChIKey: UTIFIONYBLSHIL-UHFFFAOYSA-N
Molecular formula: C6H10O
Average molar mass: 98.14 g/mol
Monoisotopic mass: 98.07316494

Names & identifiers

Preferred name: 4-Methylpentyn-3-ol
IUPAC: 4-methylpent-1-yn-3-ol
English name: 4-Methyl-1-pentyn-3-ol
Molecular formula: C6H10O
Molecular weight: 98.14

Names & synonyms

4-Methyl-1-pentyn-3-ol565-68-44-Methylpentyn-3-ol1-Pentyn-3-ol, 4-methyl-EINECS 209-287-9AI3-25135DTXSID201031797NSC 964461Pentyn3ol, 4methylRefChem:525658DTXCID90835227209-287-9

Show more names

TIMTEC-BB SBB0091384-METHYL-1-PENTYN-3-OL, 98+%4-METHYL-1-PENTYN-3-OL, 98%4-METHYL-1-PENTYN-3-OL, 98%4-METHYL-1-PENTYN-3-OL, 98%

4-methylpent-1-yn-3-ol1-Isopropylpropargyl alcoholMFCD000398474-Methyl-1-pentyne-3-ol2-Methyl-4-pentyn-3-ol4-methyl pent-1-yn-2-olNSC96446Ethynyl isopropyl carbinol

Database identifiers

CAS: 565-68-4
PubChem CID: 98279
DTXSID: DTXSID201031797
EC Number: 209-287-9
Nikkaji: J100.698C

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 85.6

Experimental & physicochemical properties

PolymersOther Classes -> Alcohols and Polyols, Other

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Boiling point: 133 · 133-134°C
Density: 0 · 0,93 g/cm3
refractive index: 1.436 · 1.4360
Flash point: 41 °C · 41°C
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 13.14 · 13.14±0.20(Predicted)
Appearance: Colorless to light yellow Liquid
Water Solubility: Slightly soluble in water.
BRN: 1698762 · 1698762
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 226 · H226
Precautionary statements: 261 · P261
Hazard Codes: Xn
Risk Statements: 10 · 10-51-22
Safety Statements: 23 · 23-24/25
RIDADR: 1987 · 1987
HazardClass: 3 · 3
PackingGroup: III
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 · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See 1-Pentyne and 1-Pentanol.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

ridadr: 1987
risk_code: 10-51-22
Signal word: Danger
Symbol(GHS): GHS02
hazard_code: Xn
safety_code: 23-24/25
hazard_class: 3
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)
Precautionary statements: P261