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| CAS No.: | 4771-80-6 |
|---|---|
| Name: | 3-Cyclohexenecarboxylic acid |
| Article Data: | 70 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H10O2 |
| Molecular Weight: | 126.155 |
| Synonyms: | CYCLOHEX-3-ENE-1-CARBOXYLIC ACID;CYCLOHEX-3-ENECARBOXYLIC ACID;1,2,3,6-TETRAHYDROBENZOIC ACID;3-CYCLOHEXENECARBOXYLIC ACID;3-CYCLOHEXENE-1-CARBOXYLIC ACID;TIMTEC-BB SBB006583;RARECHEM AL BE 0004;1-Cyclohexene-4-carboxylic acid |
| EINECS: | 225-314-7 |
| Density: | 1.126 g/cm3 |
| Melting Point: | 17 °C(lit.) |
| Boiling Point: | 241.7 °C at 760 mmHg |
| Flash Point: | 109.9 °C |
| Solubility: | insoluble in water |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 C,  Xi
|
| Risk Codes: | 21-34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 37.30000 |
| LogP: | 1.42730 |
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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
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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With sulfuric acid; sodium nitrite In water | A 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 | Yield |
|---|---|
| With sulfuric acid; sodium nitrite In water | A 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 | Yield |
|---|---|
| With sulfuric acid In water | A n/a B n/a C n/a D 1% |
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Standards and Recommendations
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.
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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%.
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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. |