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| CAS No.: | 137-03-1 |
|---|---|
| Name: | 2-N-HEPTYLCYCLOPENTANONE |
| Article Data: | 23 |
| Molecular Structure: | |
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|
|
| Formula: | C12H22O |
| Molecular Weight: | 182.306 |
| Synonyms: | 2-(n-Heptyl)cyclopentanone;2-Heptylcyclopentan-1-one;Alismone;NSC 78468; |
| EINECS: | 205-273-1 |
| Density: | 0.888 g/cm3 |
| Boiling Point: | 251.509 °C at 760 mmHg |
| Flash Point: | 98.565 °C |
| Solubility: | 31mg/L at 24℃ |
| Appearance: | Colorless to slight yellow liquid |
| Risk Codes: | 36/37/38 |
| Safety: | 26-37 |
| PSA: | 17.07000 |
| LogP: | 3.71610 |
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| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide at 150 - 160℃; under 12000.9 - 13501.1 Torr; | 75% |
| With (t-BuO)2 at 140 - 150℃; | 70% |
| With di-tert-butyl peroxide | |
| With di-tert-butyl peroxide at 140 - 160℃; Autoclave; |
- 37443-05-3
2-heptyl-adipic acid
- 137-03-1
2-heptylcyclopentanone
| Conditions | Yield |
|---|---|
| With acetic anhydride |
- 39189-74-7
2-heptylidenecyclopentan-1-one
- 137-03-1
2-heptylcyclopentanone
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal | |
| Ir(CO)(PPh3)2Cl at 240℃; |
- 57138-07-5
1-heptyl-2-oxo-cyclopentanecarboxylic acid ethyl ester
- 137-03-1
2-heptylcyclopentanone
| Conditions | Yield |
|---|---|
| With sulfuric acid | |
| Multi-step reaction with 2 steps 1: ethanolic KOH-solution 2: acetic acid anhydride View Scheme |
- 137-03-1
2-heptylcyclopentanone
| Conditions | Yield |
|---|---|
| In tetrahydrofuran; hydrogenchloride; hexane Yield given; |
- 137-03-1
2-heptylcyclopentanone
| Conditions | Yield |
|---|---|
| Hydrogenation; |
- 14090-60-9
2-cyclopentylidene-1,1-dimethylhydrazine
- 137-03-1
2-heptylcyclopentanone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1.) n-BuLi / 1.) THF, hexane, -5 deg C, 1 h, 2.) THF, hexane, rt, 20 h 2: aq. HCl; tetrahydrofuran; hexane View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 91 percent / trifluoroacetic acid; benzene / 5 h / Heating 2: 1.) n-BuLi / 1.) THF, hexane, -5 deg C, 1 h, 2.) THF, hexane, rt, 20 h 3: aq. HCl; tetrahydrofuran; hexane View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sodium ethylate 2: ethanolic KOH-solution 3: acetic acid anhydride View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: (i) aq. KOH, (ii) oxalic acid 2: H2 / Pd-C View Scheme | |
| Multi-step reaction with 2 steps 1: (i) benzene, (ii) aq. HCl 2: Ir(CO)(PPh3)2Cl / 240 °C View Scheme |
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Chemistry
Molecular Formula: C12H22O
Molar mass: 182.3 g/mol
EINECS: 205-273-1
Density: 0.887 g/cm3
Flash Point: 98.6 °C
Index of Refraction: 1.454
Boiling Point: 251.5 °C at 760 mmHg
Vapour Pressure: 0.0204 mmHg at 25 °C
Structure of Cyclopentanone, 2-heptyl- (CAS NO.137-03-1):
XLogP3-AA: 4
H-Bond Donor: 0
H-Bond Acceptor: 1
IUPAC Name of Cyclopentanone, 2-heptyl- (CAS NO.137-03-1): 2-Heptylcyclopentan-1-one
Canonical SMILES: CCCCCCCC1CCCC1=O
InChI: InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3
InChIKey: PJXHBTZLHITWFX-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MLD | FCTXAV Food and Cosmetics Toxicology. 13 (1975),449. | ||
| 2. | orl-rat LD50:>5 g/kg | FCTXAV Food and Cosmetics Toxicology. 13 (1975),452. | ||
| 3. | skn-rbt LD50:5000 mg/kg | FCTXAV Food and Cosmetics Toxicology. 13 (1975),452. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Mildly toxic by ingestion and skin contact. A skin irritant. When heated to decomposition it emits acrid smoke and fumes. See also KETONES.
Risk Statements:
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements:
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37:Wear suitable gloves.
Specification
Cyclopentanone, 2-heptyl- ,its cas register number is 137-03-1. Cyclopentanone, 2-heptyl- (CAS NO.137-03-1) also can be called 2-Heptylcyclopentanone ; alpha-Heptyl cyclopentanone ; 2-Heptylcyclopentan-1-one and 2-n-Heptylcyclopentanone .