2-Hexenoic acid,3-methyl-, (2E)- supplier

Name
3-METHYL-2-HEXENOIC ACID
EINECS
CAS No. 27960-21-0
Article Data8
CAS DataBase
Density 0.97 g/cm³
Solubility
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
Safety 26-36/37/39
Risk Codes 34
Molecular Structure
Hazard Symbols
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;
PSA 37.30000
LogP 1.81740

Synthetic route

: 22210-21-5
(rac)-3-methyl-2-hexenoic acid ethyl ester

: 27960-21-0
trans-3-methyl-2-hexenoic acid

Conditions

Conditions	Yield
With potassium hydroxide In ethanol for 1h; Heating;
With barium dihydroxide In water Heating; Yield given;

: 541-47-9
3-Methylbutenoic acid

: 75-03-6
ethyl iodide

: 27960-21-0
trans-3-methyl-2-hexenoic acid

Conditions

Conditions	Yield
(i) nBuLi, (ii) /BRN= 505934/; Multistep reaction;

: 1067-74-9
Methyl diethylphosphonoacetate

: 107-87-9
2-Pentanone

: 27960-21-0
trans-3-methyl-2-hexenoic acid

Conditions

Conditions	Yield
(i) NaOMe, MeOH, (ii) aq. NaOH; Multistep reaction;

: 107-87-9
2-Pentanone

PCl3Br2: PCl3Br2

: 27960-21-0
trans-3-methyl-2-hexenoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: NaH / tetrahydrofuran 2: aq. KOH / ethanol / 1 h / Heating View Scheme

: 27960-21-0
trans-3-methyl-2-hexenoic acid

: 97209-81-9, 97209-82-0
(2RS,3RS)-2,3-dihydroxy-3-methylhexanoic acid

Conditions

Conditions	Yield
With dihydrogen peroxide In formic acid at 40 - 45℃; for 3h;	63%

: 27960-21-0
trans-3-methyl-2-hexenoic acid

: 97209-81-9, 97209-82-0
(2RS,3SR)-2,3-dihydroxy-3-methylhexanoic acid

Conditions

Conditions	Yield
With osmium(VIII) oxide; 4-methylmorpholine N-oxide In water; acetone; iso-butanol	49%

: 27960-21-0
trans-3-methyl-2-hexenoic acid

: 541-41-3
chloroformic acid ethyl ester

: 767329-81-7
N,N-diisopropyl-3-methyl-2E-hexenamide

Conditions

Conditions	Yield
With hydrogenchloride; triethylamine; diisopropylamine	34%

: 186581-53-3, 908094-01-9
diazomethane

: 27960-21-0
trans-3-methyl-2-hexenoic acid

: 22146-94-7
(E)-3-methyl-hex-2-enoic acid methyl ester

: 186581-53-3, 908094-01-9
diazomethane

: 27960-21-0
trans-3-methyl-2-hexenoic acid

: 106-95-6
allyl bromide

: 66052-40-2
3-Propyl-2,6-heptadiencarbonsaeure-methylester

Conditions

Conditions	Yield
(i) NaH, THF, (ii) LDA, (iii) /BRN= 605308/, (iv) /BRN= 102415/; Multistep reaction;

...Expand

: 186581-53-3, 908094-01-9
diazomethane

: 27960-21-0
trans-3-methyl-2-hexenoic acid

: 106-95-6
allyl bromide

: 66052-39-9
2-(1'-Penten-2'-yl)-4-pentensaeureethylester

Conditions

Conditions	Yield
(i) NaH, THF, (ii) LDA, (iii) /BRN= 605308/, (iv) /BRN= 102415/; Multistep reaction;

...Expand

: 27960-21-0
trans-3-methyl-2-hexenoic acid

: 30801-96-8
(E)-3-methylhex-2-en-1-ol

Conditions

Conditions	Yield
(i) LiAlH4, Et2O, (ii) aq. NaOH; Multistep reaction;

: 27960-21-0
trans-3-methyl-2-hexenoic acid

: 24753-28-4
diphosphoric acid mono-((E)-3-methyl-hex-2-enyl) ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: (i) LiAlH4, Et2O, (ii) aq. NaOH 2: (phosphorylation) View Scheme

2-Hexenoic acid,3-methyl-, (2E)- Specification

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

Product Name

3-METHYL-2-HEXENOIC ACID

Synthetic route

2-Hexenoic acid,3-methyl-, (2E)- Specification

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