2-methyl-2-penten-1-al

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IUPAC name :

2-methylpent-2-enal

InChI :

InChI=1/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3

InChIKey :

IDEYZABHVQLHAF-UHFFFAOYAP

SMILES :

CCC=C(C)C=O

cas number :	623-36-9
(EINECS) number :	210-789-5
beilstein number :	0506124
fema number :	3194
coe number :	2129
jecfa number :	1209
fl. number :	05.090
molar refractivity :	29.93 ± 0.3 cm3
parachor :	263.1 ± 4.0 cm3
index of refraction :	1.419 ± 0.02
surface tension :	24.4 ± 3.0 dyne/cm
density :	0.829 ± 0.06 g/cm3
polarizability :	11.86 ± 0.5 10-24cm3
XlogP :	1.40
molecular weight :	98.1430000
formula :	C6 H10 O
BioActivity Analysis :	74944
NMR Predictor :	Predict

IUPAC name :

(E)-2-methylpent-2-enal

InChI :

InChI=1/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+

InChIKey :

IDEYZABHVQLHAF-GQCTYLIABM

SMILES :

CC\C=C(/C)\C=O

cas number :	14250-96-5
molar refractivity :	29.93 ± 0.3 cm3
parachor :	263.1 ± 4.0 cm3
index of refraction :	1.419 ± 0.02
surface tension :	24.4 ± 3.0 dyne/cm
density :	0.829 ± 0.06 g/cm3
polarizability :	11.86 ± 0.5 10-24cm3
XlogP :	1.40
molecular weight :	98.1430000
formula :	C6 H10 O
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Cargill - Alfrebro :

2-METHYL-2-PENTENAL
natural, Kosher

Citrus and Allied Essences :

2-methyl 2-pentenal

Fontarome :

2-METHYL 2 PENTENAL
Odor: Powerful green grassy and diffusive odor, slightly fruity

Frutarom :

2-METHYL-2-PENTENAL
≥98.00% (sum of isomers), NI, Kosher
Odor: Aldehydic, Green Grassy

Penta :

2-methyl 2-pentenal

Sigma-Aldrich-SAFC :

2-Methyl-2-pentenal
≥97%, Kosher
Odor: green; fruity

organoleptics :

odor type :

fruity

odor strength :

high ,
recommend smelling in a 10.00 % solution or less

odor description :
at 10.00 % in dipropylene glycol.

powerful green grass somewhat fruity gassy

properties :

appearence :

colorless clear liquid

assay :

92.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.85300 to 0.86500 @ 25.00 °C.

pounds per gallon - calc. :

7.098 to 7.198

refractive index :

1.44500 to 1.45500 @ 20.00 °C.

boiling point :

137.00 to 138.00 °C. @ 765.00 mm Hg

boiling point :

135.00 to 136.00 °C. @ 760.00 mm Hg

vapor pressure :

7.00000 mm/Hg @ 20.00 °C.

vapor density :

3.3 ( Air = 1 )

flash point :

89.00 °F. TCC ( 31.67 °C. )

logP (o/w) :

1.64

safety :

most important hazard(s) :

Xi - Irritant

R 10 - Flammable.
R 36/38 - Irritating to skin and eyes.
R 41 - Risk of serious damage to eyes.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/39 - Wear suitable clothing and eye/face protection.

Oral Toxicity(LD50) :

Oral-Rat 4290.00 mg/kg

Dermal Toxicity(LD50) :

Skin-Rabbit 4500.00 ul/kg

Inhalation Toxicity(LC50) :

Inhalation-Rat 2000.00 ppm.4H

safety in use :

Maximised Survey-derived Daily Intakes (MSDI-EU) :

3.40 (μg/capita/day)

Maximised Survey-derived Daily Intakes (MSDI-USA) :

0.20 (μg/capita/day)

recommendation for 2-methyl-2-penten-1-al usage levels up to :

0.2000 % in the fragrance concentrate.

recommendation for 2-methyl-2-penten-1-al usage levels up to :

80.0000 ppm in the flavor.

safety references :

European Food Safety Athority(efsa) :

Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

EPI System :

view

Env. Mutagen Info. Center :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 1989

WGK Germany :

2-methylpent-2-enal

(EINECS) number :

210-789-5

RTECS :

SB2100000 for 623-36-9

chemidplus :

000623369

EPA Substance Registry Services :

623-36-9

dtp/nci :

9464

(E)-2-methylpent-2-enal

chemidplus :

014250965

EPA Substance Registry Services :

14250-96-5

references :

2-methylpent-2-enal

fl. number :

05.090

jecfa number :

1209

NIST Chemistry WebBook :

13673659

pubchem :

155496

(E)-2-methylpent-2-enal

NIST Chemistry WebBook :

794597878

pubchem :

694071

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
2,4-	dimethyl crotonaldehyde
beta-	ethyl-alpha-methyl acrolein
2-	methyl pent-2-enal
2-	methyl-2-pentenal
2-	methyl-3-ethyl acrolein
alpha-	methyl-beta-ethyl acrolein
2-	methylpent-2-enal
soluble in :
	alcohol
	dipropylene glycol
insoluble in :
	water
(odor and/or flavor) blends with :
	acetal 318
	acetyl butyryl
	allyl 2-furoate
	allyl cyclohexyl acetate
	allyl propionate
iso	amyl heptanoate
	amyl valerate
	ascorbic acid
	bark carbaldehyde
	butyl heptanoate
sec-	butyl-3-methyl but-2-ene thioate
	dibutyl sulfide
	dihydroactinidolide
3,7-	dimethyl-6-octenoic acid
	ethyl methyl mercaptopropionate
2-	ethyl pyridine
	furfuryl isovalerate
	furfuryl valerate
3-(2-	furyl) acrolein
	geranyl acetone
(Z)-3-	hepten-1-ol
3-	hepten-2-one
2-	heptenoic acid
	heptyl acetate
	heptyl heptanoate
	hexanal
	hexanal dihexyl acetal
(Z)-3-	hexen-1-al
(E)-2-	hexen-1-yl butyrate
(Z)-3-	hexenoic acid
	hexyl isovalerate
	lilac acetaldehyde
	litsea cubeba oil
	maltol
2-	methyl butyl acetate
3-(	methyl thio) hexanal
2-	methyl-2-pentenoic acid
	mimosa absolute
	neryl propionate
	oakmoss resin
(E,E)-3,5-	octadien-2-one
	pineapple hydroxyhexanoate
	prenyl ethyl ether
	propyl heptanoate
	propyl isobutyrate
	propylene acetal
3,5,5-	trimethyl hexanol
(odor and/or flavor) used in :
	cherry
	coffee
	fruit
	grape
	grass
	nut walnut
	onion
	raspberry
	strawberry
natural occurrence in :
	coffee
	grape
data page	lovage flower oil @ 0.22%
	onion
	walnut

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