CAS 64584-92-5 (2R)-pent-4-en-2-ol (HCID 6999724)

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Basic information

CAS: 64584-92-5
Standard SMILES: C=CC[C@@H](C)O
InChIKey: ZHZCYWWNFQUZOR-RXMQYKEDSA-N
Molecular formula: C5H10O
Average molar mass: 86.13 g/mol
Monoisotopic mass: 86.07316494

Names & identifiers

Preferred name: (2R)-pent-4-en-2-ol
IUPAC: (2R)-pent-4-en-2-ol
English name: (R)-(-)-PENTEN-2-OL
Molecular formula: C5H10O
Molecular weight: 86.13

Names & synonyms

64584-92-5(2R)-pent-4-en-2-olRefChem:397442625-307-2(R)-(-)-4-Penten-2-ol(2R)-4-penten-2-ol(r)-pent-4-en-2-ol(R)-2-Hydroxypent-4-eneMFCD03701536(R)-2-Hydroxy-4-pentene4-Penten-2-ol, (2R)-(R)-4-penten-2-ol

Show more names

(R)-(—)-4-Penten-2-ol(R)-4-pentene-2-ol(R)-(-)-PENTEN-2-OL(2R)-4-Pentene-2-ol(2R)-4-pentylene-2-ol(1R)-1-Methyl-3-butene-1-ol

(R)-(-)-pent-4-en-2-ol4-penten-2(R)-olA834817(2R)-4- penten-2-olSCHEMBL578574SCHEMBL22206098SCHEMBL29854799(R)-(?)-4-Penten-2-ol

Database identifiers

CAS: 64584-92-5
PubChem CID: 6999724
EC Number: 625-307-2
Nikkaji: J53.104I

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 41

Physicochemical properties

Boiling point: 115 · 115-116 °C(lit.)
Density: 0.837 g/mL · 0.837 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4240(lit.)
Flash point: 78 °F · 78 °F
pka: 15.1 · 15.10±0.20(Predicted)
optical activity: 20 · [α]20/D 5.0°, neat
Water Solubility: 4.526 mg/L · Soluble in water, 4.526 mg/L @ 25°C.
InChI: 1S/C5H10O/c1-3-4-5(2)6/h3,5-6H,1,4H2,2H3/t5-/m1/s1
InChIKey: ZHZCYWWNFQUZOR-RXMQYKEDSA-N
SMILES: C[C@@H](O)CC=C
LogP: 0.905 · 0.905 (est)
CAS DataBase Reference: 64584 · 64584-92-5
UNSPSC Code: 12352002 · 12352002
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

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 44 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

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: 2914290090
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: H226
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P240-P241-P280a-P303+P361+P353-P501a

Chemistry & industry

Applications

Uses(R)-(-)-4-Penten-2-ol is a reactant in the synthesis of aigialomycin D and its analogs that inhibits protein kinases related to cancer pathways.