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3-Cyclohexene-1-carboxylic acid
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  • Name 3-Cyclohexene-1-carboxylic acid
  • EINECS225-314-7
  • CAS No. 4771-80-6
  • Density1.126 g/cm3
  • PSA37.30000
  • LogP1.42730
  • Solubilityinsoluble in water
  • Melting Point17 °C(lit.)
  • FormulaC7H10O2
  • Boiling Point241.7 °C at 760 mmHg
  • Molecular Weight126.155
  • Flash Point109.9 °C
  • Transport InformationUN 3265 8/PG 2
  • Appearancecolourless liquid
  • Safety26-36/37/39-45
  • Risk Codes21-34
  • Molecular Structure
    Molecular Structure of 4771-80-6 (3-Cyclohexenecarboxylic acid)
  • Hazard SymbolsCorrosiveC, IrritantXi
  • SynonymsCorrosiveC, IrritantXi
  • Article Data70

3-Cyclohexene-1-carboxylic acid Synthetic route

106-99-0

buta-1,3-diene

79-10-7

acrylic acid

4771-80-6

1,2,5,6-tetrahydrobenzoic acid

Conditions
ConditionsYield
4-tert-Butylcatechol In benzene at 120℃; for 2h; Diels-Alder Reaction;99%
4-tert-Butylcatechol In hexane at 120℃; for 2h; Diels-Alder Reaction;99%
With tetraacetyl diborate In neat (no solvent) at -78 - 20℃; Reagent/catalyst;99%
100-50-5

3-Cyclohexene-1-carboxaldehyde

4771-80-6

1,2,5,6-tetrahydrobenzoic acid

Conditions
ConditionsYield
With C4H11FeMo6NO24(3-)*3C16H36N(1+); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 8h; Green chemistry;99%
With 4H3N*4H(1+)*CuMo6O18(OH)6(4-); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 12h;99%
With 2-mesityl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium tetrafluoroborate; 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine In acetonitrile at 20℃;96%
625-38-7

but-3-enoic acid

106-99-0

buta-1,3-diene

4771-80-6

1,2,5,6-tetrahydrobenzoic acid

Conditions
ConditionsYield
With hydroquinone at 240℃; under 3750.38 Torr; Temperature; Autoclave; Inert atmosphere;89.1%
112391-51-2

2-(prop-2-enyl)hex-5-enoic acid

4771-80-6

1,2,5,6-tetrahydrobenzoic acid

Conditions
ConditionsYield
Cl2(PCy3)(N,N'-(Mes)2-imidazolidin-2-yl)Ru=CHC6H5 In benzene at 20℃; for 1h;87%
72581-32-9, 1679-51-2

cyclohex-3-enylmethanol

4771-80-6

1,2,5,6-tetrahydrobenzoic acid

Conditions
ConditionsYield
With chromium(VI) oxide; sulfuric acid In acetone at 0℃; Inert atmosphere;83%
With Iron(III) nitrate nonahydrate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium chloride; oxygen In 1,2-dichloro-ethane at 25℃; for 48h;81%
With Iron(III) nitrate nonahydrate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium chloride; oxygen In 1,2-dichloro-ethane at 20℃; for 48h; Schlenk technique;81%
With manganese(II) bromide; silver carbonate; potassium hydroxide In 1,3,5-trimethyl-benzene at 50 - 165℃; for 20h; Schlenk technique; Inert atmosphere;78%
With ruthenium trichloride; potassium hydroxide; potassium peroxomonosulphate for 6h; Ambient temperature;68%
6493-77-2

methyl cyclohex-3-ene-1-carboxylate

A

3-cyclohexene-1-methyl 3-cyclohexene-1-carboxylate

B

4771-80-6

1,2,5,6-tetrahydrobenzoic acid

C

72581-32-9, 1679-51-2

cyclohex-3-enylmethanol

D

100-49-2

cyclohexylmethyl alcohol

Conditions
ConditionsYield
With hydrogen; sodium methylate; C44H48Cl2N2P2Ru In tetrahydrofuran at 100℃; under 37503.8 Torr; for 2.5h; Product distribution / selectivity; Autoclave;A n/a
B n/a
C 77%
D n/a
With hydrogen; sodium methylate; RuCl2(L-1) In tetrahydrofuran at 80 - 100℃; under 37503.8 Torr; for 2.5 - 5h; Product distribution / selectivity;A n/a
B n/a
C 67%
D n/a
24271-57-6, 27852-17-1, 79640-17-8

2-exo-aminonorbornan-3-one hydrochloride

A

4771-80-6

1,2,5,6-tetrahydrobenzoic acid

B

102539-91-3

2-hydroxycyclopentylacetic acid

5164-69-2, 5164-70-5, 89898-04-4, 97858-70-3

2-exo-hydroxynorbornan-7-one

D

695-05-6

tricyclo<2.2.1.02.6>heptanone

Conditions
ConditionsYield
With sulfuric acid; sodium nitrite In water for 0.666667h;A 6%
B n/a
C 15%
D 3.1%
24271-57-6, 27852-17-1, 79640-17-8

2-exo-aminonorbornan-3-one hydrochloride

A

4771-80-6

1,2,5,6-tetrahydrobenzoic acid

5164-69-2, 5164-70-5, 89898-04-4, 97858-70-3

2-exo-hydroxynorbornan-7-one

C

695-05-6

tricyclo<2.2.1.02.6>heptanone

Conditions
ConditionsYield
With sulfuric acid; sodium nitrite In waterA 6%
B 15%
C 3.1%
5169-59-5

2-diazonorbornan-3-one

A

4771-80-6

1,2,5,6-tetrahydrobenzoic acid

B

695-05-6

tricyclo<2.2.1.02.6>heptanone

Conditions
ConditionsYield
With sulfuric acid; sodium nitrite In waterA 36 mg
B 3.6%
5169-59-5

2-diazonorbornan-3-one

A

4771-80-6

1,2,5,6-tetrahydrobenzoic acid

5164-67-0, 5164-68-1, 89898-01-1, 119565-95-6

2-endo-hydroxynorbornan-3-one

5597-91-1, 41780-95-4

2-hydroxybicyclo<3.1.1>heptan-6-one

D

695-05-6

tricyclo<2.2.1.02.6>heptanone

Conditions
ConditionsYield
With sulfuric acid In waterA n/a
B n/a
C n/a
D 1%

3-Cyclohexene-1-carboxylic acid Standards and Recommendations

PURITY: 98.0% min

3-Cyclohexene-1-carboxylic acid Specification

The 3-Cyclohexene-1-carboxylic acid, with its CAS registry number 4771-80-6, has the IUPAC name of cyclohex-3-ene-1-carboxylic acid. For being a kind of colourless liquid, it is stable while incompatible with bases, strong oxidizing agents. Besides, its product categories are including Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; pharmacetical; Carboxylic Acids; heterocyclic/Aliphatic series; Carboxylic Acids; Ring Systems.

Physical properties about 3-Cyclohexene-1-carboxylic acid are: (1)ACD/LogP: 1.307; (2)ACD/LogD (pH 5.5): 0.42; (3)ACD/LogD (pH 7.4): -1.38; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 15.93; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.508 ; (12)Molar Refractivity: 33.381 cm3; (13)Molar Volume: 111.997 cm3; (14)Polarizability: 13.233 10-24cm3; (15)Surface Tension: 44.0359992980957 dyne/cm; (16)Density: 1.126 g/cm3; (17)Flash Point: 109.903 °C; (18)Enthalpy of Vaporization: 52.719 kJ/mol; (19)Boiling Point: 241.726 °C at 760 mmHg; (20)Vapour Pressure: 0.0120000001043081 mmHg at 25°C

Preparation of 3-Cyclohexene-1-carboxylic acid: cyclohex-3-enecarbaldehyde could react to produce 3-Cyclohexene-1-carboxylic acid. And in this reaction, the reagent is chromic acid.

Preparation of 3-Cyclohexene-1-carboxylic acid

Uses of 3-Cyclohexene-1-carboxylic acid: 3-Cyclohexene-1-carboxylic acid could react to produce cyclohex-3-enecarbonyl chloride. In this reaction, the reagent is thionyl chloride and the yield is 19.3%.

When you are dealing with this chemical, you should be careful. For one thing, it is irritant which may cause inflammation to the skin or other mucous membranes. This chemical is harmful if contact with skin and it will cause burns. For another thing, it is corrosive which may destroy living tissue on contact. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CC(CC=C1)C(=O)O
(2)InChI: InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,8,9)
(3)InChIKey: VUSWCWPCANWBFG-UHFFFAOYSA-N 

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 1mL/kg (1mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.
rat LD50 oral 4260mg/kg (4260mg/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.

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