2-methyl-2-pentenoic acid
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Notes :
Fruit enhancer.
 
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IUPAC name :2-methylpent-2-enoic acid
InChI :InChI=1/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)
InChIKey :JJYWRQLLQAKNAD-UHFFFAOYAC
SMILES :CCC=C(C)C(=O)O
cas number :3142-72-1
(EINECS) number :221-552-0
fema number :3195
coe number :11680
jecfa number :1210
fl. number :08.055
molar refractivity :31.31 ± 0.3 cm3
parachor :276.0 ± 4.0 cm3
index of refraction :1.454 ± 0.02
surface tension :32.4 ± 3.0 dyne/cm
density :0.987 ± 0.06 g/cm3
polarizability :12.41 ± 0.5 10-24cm3
XlogP : 1.30
molecular weight : 114.1424000 (IUPAC)
formula :C6 H10 O2
NMR Predictor :Predict
 
 
IUPAC name :(E)-2-methylpent-2-enoic acid
InChI :InChI=1/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+
InChIKey :JJYWRQLLQAKNAD-SNAWJCMRBE
SMILES :CC\C=C(/C)\C(=O)O
cas number :16957-70-3
(EINECS) number :241-026-4
molar refractivity :31.31 ± 0.3 cm3
parachor :276.0 ± 4.0 cm3
index of refraction :1.454 ± 0.02
surface tension :32.4 ± 3.0 dyne/cm
density :0.987 ± 0.06 g/cm3
polarizability :12.41 ± 0.5 10-24cm3
XlogP : 1.30
molecular weight : 114.1424000 (IUPAC)
formula :C6 H10 O2
NMR Predictor :Predict
 
 
IUPAC name :(Z)-2-methylpent-2-enoic acid
InChI :InChI=1/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4-
InChIKey :JJYWRQLLQAKNAD-PLNGDYQABX
SMILES :CC\C=C(\C)/C(=O)O
cas number :1617-37-4
molar refractivity :31.31 ± 0.3 cm3
parachor :276.0 ± 4.0 cm3
index of refraction :1.454 ± 0.02
surface tension :32.4 ± 3.0 dyne/cm
density :0.987 ± 0.06 g/cm3
polarizability :12.41 ± 0.5 10-24cm3
XlogP : 1.30
molecular weight : 114.1424000 (IUPAC)
formula :C6 H10 O2
NMR Predictor :Predict
 
 
export tariff code :2916.19.6000
fda reg :unspecified
Suppliers :
Apple :2-Methyl-2-pentenoic acid
Bedoukian Research :2-METHYL-2-PENTENOIC ACID BRI
≥99.0%, FCC, Kosher
Odor:  sweet strawberry jam
Used as an enhancer for fruity fragrances.
Flavor:  fruity
Used in strawberry and cheese flavors.
Berje :2-Methyl-2-Pentenoic Acid
Fontarome :2-METHYL 2 PENTENOIC ACID (EXTRA)
Odor:  16957-70-3
IFF :Strawberiff®
≥98% (major peak)
Odor:  Fruity, Strawberry, Woody
Dry ''acid'' note found in strawberries. Enhances fruity fragrances.
IFF :Strawberriff
≥98.00%, Kosher
John D. Walsh :Strawberiff
organoleptics :
odor type :acidic
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		dry acid sweaty strawberry woody fruity jam
Luebke, William tgsc, (1995)
odor sample from :International Flavors & Fragrances Inc.
odor description:
Sour, acidic, sweaty and fruity with a jammy, woody nuance
Mosciano, Gerard P&F 23, No. 1, 33, (1998)
taste description:
at 50.00 ppm.  		Sour, acidic, sweaty, berry- and fruit-like
Mosciano, Gerard P&F 23, No. 1, 33, (1998)
substantivity :380  Hour(s)
properties :
appearence :colorless to pale yellow crystals
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.97800 to 0.98600 @ 25.00 °C.
pounds per gallon - calc. : 8.138 to 8.205
specific gravity :0.97900 to 0.98700 @ 20.00 °C.
pounds per gallon - calc. : 8.156 to 8.222
refractive index :1.45700 to 1.46200 @ 20.00 °C.
melting point : 24.00 to 26.00 °C. @ 760.00 mm Hg
boiling point : 123.00 to 125.00 °C. @ 30.00 mm Hg
boiling point : 112.00 °C. @ 12.00 mm Hg
vapor pressure :0.86100 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 226.00  °F.  TCC  ( 107.78 °C. )
logP (o/w) : 1.89
shelf life : 12.00 month(s) or longer if stored properly.
storage :refrigerate in tightly sealed containers.
safety :
most important hazard(s) :C - Corrosive.
  R 34 - Causes burns.
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    5000.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  5000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
 
recommendation for 2-methyl-2-pentenoic acid fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for 2-methyl-2-pentenoic acid flavor usage levels up to :
  50.0000 ppm in the flavor.
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3261
 
WGK Germany :2
 
 
 
 
2-methylpent-2-enoic acid
(EINECS) number :221-552-0
chemidplus :003142721
EPA Substance Registry Services :3142-72-1
 
 
 
(E)-2-methylpent-2-enoic acid
(EINECS) number :241-026-4
chemidplus :016957703
EPA Substance Registry Services :16957-70-3
 
 
 
(Z)-2-methylpent-2-enoic acid
chemidplus :001617374
EPA Substance Registry Services :1617-37-4
references :
 
2-methylpent-2-enoic acid
fl. number :08.055
jecfa number :1210
NIST Chemistry WebBook :3549437616
pubchem :161484
 
(E)-2-methylpent-2-enoic acid
NIST Chemistry WebBook :207021265
pubchem :694110
 
(Z)-2-methylpent-2-enoic acid
pubchem :657293
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-methyl pent-2-en-1-oic acid
2-methyl pent-2-enoic acid
2-methyl-2-butyric acid
2-methyl-2-pentenoic acid
2-methylpent-2-enoic acid
 strawberiff
soluble in :
 alcohol
 dipropylene glycol
 water, slightly
insoluble in :
 water
stability :
 alcoholic lotion
 antiperspirant
 deo stick
 fabric softener
 shampoo
potential blenders :    note
 acetaldehyde methyl hexyl acetalFR
 acetyl butyrylFL/FR
 acetyl methyl anthranilateFL/FR
 allyl 2-furoateFL
 berry pentadienoateFL/FR
isobutyl-3-(methyl thio) butyrateFL/FR
 conifer acetateFL/FR
 ethyl maltolFL/FR
 fruity ketalFL/FR
 heliotropyl acetateFL/FR
 heliotropyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 jasmin absolute concrete italyFL/FR
 leather propionateFR
 maltolFL/FR
 maltyl isobutyrateFL/FR
 methyl (E)-cinnamateFL/FR
 methyl cinnamateFL/FR
 methyl propionateFL/FR
 nerolin fragarolFL/FR
 neryl isobutyrateFL/FR
 neryl propionateFL/FR
 phenethyl butyrateFL/FR
3-phenyl propyl isovalerateFL/FR
 phenyl propyl valerateFL/FR
 propyl heptanoateFL/FR
 raspberry ketoneFL/FR
 raspberry ketone acetateFL/FR
 strawberry furanoneFL/FR
 strawberry glycidate 1FL/FR
 strawberry glycidate 2FL/FR
 strawberry notes 
potential uses :
 cheese
 fruit
 raspberry
 strawberry
 tropical
natural occurrence in :    note
 strawberry S

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