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Cas Database

Name	3-Penten-2-one	EINECS	210-888-3
CAS No.	625-33-2	Density	0.862 g/mL at 25 °C(lit.)
PSA	17.07000	LogP	1.15150
Solubility	slightly soluble in Water	Melting Point	N/A
Formula	C5H8 O	Boiling Point	121-124 °C(lit.)
Molecular Weight	84.1179	Flash Point	70 °c
Transport Information	UN 1992	Appearance	colourless liquid with a pungent odour
Safety	Moderately toxic by ingestion, inhalation, and skin contact. A skin and eye irritant. Flammable when exposed to heat or flame; can react with oxidizing materials. To fight fire, use foam, CO₂, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.	Risk Codes	11-21-36/37/38
Molecular Structure		Hazard Symbols	FXn
Synonyms	2-Oxo-3-pentene;2-Penten-4-one; Ethylideneacetone; Methyl 1-propenyl ketone; Methyl propenylketone; NSC 61468	Article Data	95

3-Penten-2-one Synthetic route

: 4161-60-8
4-hydroxypentan-2-one

A: 625-33-2
3-penten-2-one

B: 97006-76-3
2,2,4-trifluoropentane

Conditions

Conditions	Yield
With sulfur tetrafluoride; sodium fluoride at 20℃; for 3h; autoclave;	A 80% B 20%
With sulfur tetrafluoride; sodium fluoride at 20℃; for 24h; autoclave;	A 45% B 55%

: 111957-98-3, 625-31-0
Pent-4-en-2-ol

A: 13891-87-7
pent-4-en-2-one

B: 625-33-2
3-penten-2-one

C: 34218-21-8, 34218-22-9, 5729-47-5
2-pentene-1,4-dione

Conditions

Conditions	Yield
With tetrapropylammonium perruthennate In dichloromethane at 20℃; for 8h; Molecular sieve;	A 74% B 10% C 16%

: 1569-50-2
3-penten-2-ol

: 625-33-2
3-penten-2-one

Conditions

Conditions	Yield
With potassium phosphate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; Cu2(phenanthroline)2(μ-Cl)2Cl2; oxygen In acetonitrile at 20℃; for 5h;	71%
With (1R,2R)-1,2-di(naphthalen-1-yl)ethane-1,2-diamine; tert.-butylhydroperoxide; potassium carbonate In water at 95℃; for 16h;	21%
With oxygen; aluminum oxide; ruthenium In various solvent(s) at 82.84℃; for 6h;

: 33177-29-6
5,6-dihydro-4-hydroxy-6-methyl-2H-pyran-2-one

: 625-33-2
3-penten-2-one

Conditions

Conditions	Yield
In water at 179.84℃; under 25858.1 Torr; Product distribution / selectivity; Inert atmosphere;	59.7%
With Amberlyst 70 In water at 99.84℃; under 15751.6 Torr; for 4h; Solvent; Time; Inert atmosphere; Flow reactor;

: 4161-60-8
4-hydroxypentan-2-one

A: 625-33-2
3-penten-2-one

B: 55577-75-8
4-(acetyloxy)-2-pentanone

Conditions

Conditions	Yield
With dmap; acetic anhydride; triethylamine Ambient temperature;	A 28% B 53%
With dmap; triethylamine for 2h; Ambient temperature;	A 28% B 53%

: 75-07-0
acetaldehyde

: 67-64-1
acetone

: 625-33-2
3-penten-2-one

Conditions

Conditions	Yield
With sodium hydroxide In diethyl ether at 0℃; for 5h;	9.6%
With sodium hydroxide; diethyl ether und Destillation des Reaktionsprodukts mit wasserfreier Oxalsaeure;
With caesium carbonate In methanol at 20℃; for 5.5h;
With sodium hydroxide In water at 40℃;
With sodium hydroxide In water at 25℃; for 6h;

: 1487-15-6
2-Methyl-4,5-dihydrofuran

A: 625-33-2
3-penten-2-one

B: 765-43-5
Cyclopropyl methyl ketone

Conditions

Conditions	Yield
at 525℃; Erhitzen;

: 13891-87-7
pent-4-en-2-one

: 625-33-2
3-penten-2-one

Conditions

Conditions	Yield
durch verschiedene Agenzien;
With sodium ethanolate
With piperidine
With mineral acid
With hydrogenchloride In gas

: 765-43-5
Cyclopropyl methyl ketone

: 625-33-2
3-penten-2-one

Conditions

Conditions	Yield
at 25 - 170℃; Quantum yield; Photolysis;

: 187737-37-7
propene

: 506-96-7
Acetyl bromide

: 625-33-2
3-penten-2-one

Conditions

Conditions	Yield
With aluminum tri-bromide; hexane
With carbon disulfide; aluminum tri-bromide

3-Penten-2-one Chemical Properties

Molecular Structure of 3-Penten-2-one (625-33-2):

EINECS: 210-888-3
IUPAC Name: (E)-Pent-3-en-2-one
Molecular Formula: C₅H₈O
Molecular Weight: 84.116420 g/mol
XLogP3: 0.5
H-Bond Donor: 0
H-Bond Acceptor: 1
Canonical SMILES: CC=CC(=O)C
Isomeric SMILES: C/C=C/C(=O)C
InChI: InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+
InChIKey: LABTWGUMFABVFG-ONEGZZNKSA-N
Index of Refraction: 1.411
Molar Refractivity: 25.3 cm³
Molar Volume: 101.8 cm³
Surface Tension: 23.1 dyne/cm
Density: 0.826 g/cm³
Flash Point: 19.8 °C
Enthalpy of Vaporization: 36 kJ/mol
Boiling Point: 122 °C at 760 mmHg
Vapour Pressure: 14.2 mmHg at 25 °C
Water Solubility: 4.618e+004 mg/L at 25 °C
Refractive Index: n20/D 1.437(lit.)
Storage Temp.: 2-8 °C
BRN: 1633505

3-Penten-2-one Toxicity Data With Reference

1.	skn-rbt 10 mg/24H	JIHTAB Journal of Industrial Hygiene and Toxicology. 30 (1948),63.
2.	eye-rbt 500 mg	JIHTAB Journal of Industrial Hygiene and Toxicology. 30 (1948),63.
3.	orl-rat LD50:3200 mg/kg	JIDHAN Journal of Industrial Hygiene. 30 (1948),63.
4.	ihl-rat LCLo:250 ppm/4H	JIHTAB Journal of Industrial Hygiene and Toxicology. 31 (1949),343.
5.	skn-rbt LD50:500 mg/kg	JIHTAB Journal of Industrial Hygiene and Toxicology. 30 (1948),63.

3-Penten-2-one Consensus Reports

Community Right-To-Know List. Reported in EPA TSCA Inventory.

3-Penten-2-one Safety Profile

Safety Information of 3-Penten-2-one (625-33-2):
Hazard Codes: F ,Xn
Risk Statements: 11-21-36/37/38
11: Highly Flammable
21: Harmful in contact with skin
36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 16-26-33-36/37/39
16: Keep away from sources of ignition - No smoking
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
33: Take precautionary measures against static discharges
36/37/39: Wear suitable protective clothing, gloves and eye/face protection
RIDADR: UN 1992 3/PG 2
WGK Germany: 3
RTECS: SB3850000
F: 10-19
HazardClass: 3
PackingGroup: II
Moderately toxic by ingestion, inhalation, and skin contact. A skin and eye irritant. Flammable when exposed to heat or flame; can react with oxidizing materials. To fight fire, use foam, CO₂, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.

3-Penten-2-one Standards and Recommendations

DOT Classification: 3; Label: Flammable Liquid

3-Penten-2-one Specification

3-Penten-2-one (625-33-2) is colourless liquid with a pungent odour. It is also called for 2-Oxo-3-pentene ; 3-01-00-02985 (Beilstein Handbook Reference) ; AI3-37794 ; Ethylidene acetone ; FEMA No. 3417 ; Methyl 1-propenyl ketone ; Methyl propenyl ketone ; NSC 61468 .

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