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Name |
2-Hexenoic acid,3-methyl-, (2E)- |
EINECS | N/A |
CAS No. | 27960-21-0 | Density | 0.97 g/cm3 |
PSA | 37.30000 | LogP | 1.81740 |
Solubility | N/A | Melting Point |
-9.25°C (estimate) |
Formula | C7H12O2 | Boiling Point | 225.2 °C at 760 mmHg |
Molecular Weight | 128.171 | Flash Point | 132 °C |
Transport Information | 3265 | Appearance | N/A |
Safety | 26-36/37/39 | Risk Codes | 34 |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Hexenoicacid, 3-methyl-, (E)- (8CI);(E)-3-Methyl-2-hexenoic acid;(E)-3-Methylhex-2-enoic acid;trans-3-Methyl-2-hexenoic acid;(Z)-3-Methyl-2-hexenoic acid; |
Article Data | 8 |
(rac)-3-methyl-2-hexenoic acid ethyl ester
trans-3-methyl-2-hexenoic acid
Conditions | Yield |
---|---|
With potassium hydroxide In ethanol for 1h; Heating; | |
With barium dihydroxide In water Heating; Yield given; |
Conditions | Yield |
---|---|
(i) nBuLi, (ii) /BRN= 505934/; Multistep reaction; |
Conditions | Yield |
---|---|
(i) NaOMe, MeOH, (ii) aq. NaOH; Multistep reaction; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: NaH / tetrahydrofuran 2: aq. KOH / ethanol / 1 h / Heating View Scheme |
trans-3-methyl-2-hexenoic acid
(2RS,3RS)-2,3-dihydroxy-3-methylhexanoic acid
Conditions | Yield |
---|---|
With dihydrogen peroxide In formic acid at 40 - 45℃; for 3h; | 63% |
trans-3-methyl-2-hexenoic acid
(2RS,3SR)-2,3-dihydroxy-3-methylhexanoic acid
Conditions | Yield |
---|---|
With osmium(VIII) oxide; 4-methylmorpholine N-oxide In water; acetone; iso-butanol | 49% |
trans-3-methyl-2-hexenoic acid
chloroformic acid ethyl ester
N,N-diisopropyl-3-methyl-2E-hexenamide
Conditions | Yield |
---|---|
With hydrogenchloride; triethylamine; diisopropylamine | 34% |
diazomethane
trans-3-methyl-2-hexenoic acid
(E)-3-methyl-hex-2-enoic acid methyl ester
diazomethane
trans-3-methyl-2-hexenoic acid
allyl bromide
3-Propyl-2,6-heptadiencarbonsaeure-methylester
Conditions | Yield |
---|---|
(i) NaH, THF, (ii) LDA, (iii) /BRN= 605308/, (iv) /BRN= 102415/; Multistep reaction; |
diazomethane
trans-3-methyl-2-hexenoic acid
allyl bromide
2-(1'-Penten-2'-yl)-4-pentensaeureethylester
Conditions | Yield |
---|---|
(i) NaH, THF, (ii) LDA, (iii) /BRN= 605308/, (iv) /BRN= 102415/; Multistep reaction; |
The CAS register number of 2-Hexenoic acid,3-methyl-, (2E)- is 27960-21-0. It also can be called as (E)-3-Methyl-2-hexenoic acid and the IUPAC name about this chemical is (E)-3-methylhex-2-enoic acid. The molecular formula about this chemical is C7H12O2 and the molecular weight is 128.17.
Physical properties about 2-Hexenoic acid,3-methyl-, (2E)- are: (1)ACD/LogP: 2.42; (2)ACD/LogD (pH 5.5): 1.9; (3)ACD/LogD (pH 7.4): 0.18; (4)ACD/BCF (pH 5.5): 12.44; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 151.26; (7)ACD/KOC (pH 7.4): 2.82; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.456; (13)Molar Refractivity: 35.94 cm3; (14)Molar Volume: 132.1 cm3; (15)Polarizability: 14.24x10-24cm3; (16)Surface Tension: 32.6 dyne/cm; (17)Density: 0.97 g/cm3; (18)Flash Point: 132 °C; (19)Enthalpy of Vaporization: 50.87 kJ/mol; (20)Boiling Point: 225.2 °C at 760 mmHg; (21)Vapour Pressure: 0.0319 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. If you want to use it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C=C(/C)CCC
(2)InChI: InChI=1/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+
(3)InChIKey: NTWSIWWJPQHFTO-AATRIKPKBA
(4)Std. InChI: InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+
(5)Std. InChIKey: NTWSIWWJPQHFTO-AATRIKPKSA-N