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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120115 |
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Identification |
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| Name: |
cyclohexane-1-carboxylate |
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| Description: | A monocarboxylic acid anion that is the conjugate base of cyclohexanecarboxylic acid. |
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Structure |
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| Synonyms: | - Carboxycyclohexane
- Cyclohexancarbonsaeure
- Cyclohexane-1-carboxylate
- Cyclohexanoic acid
- Cyclohexylcarboxylic acid
- Cyclohexylformic acid
- Cyclohexylmethanoic acid
- Hexahydrobenzoic acid
- Cyclohexanecarboxylate
- Cyclohexane-1-carboxylic acid
- Cyclohexanoate
- Cyclohexylcarboxylate
- Cyclohexylformate
- Cyclohexylmethanoate
- Hexahydrobenzoate
- 7549-42-0 (Calcium salt)
- FEMA 3531
- hexahydro-Benzoic acid
- Naphthenic acid
- Naphthenoic acid
- Cyclohexanecarboxylic acid, calcium salt
- Cyclohexanecarboxylic acid, cobalt salt
- Cyclohexanecarboxylic acid, potassium salt
- Cyclohexanecarboxylic acid, sodium salt
- Cyclohexanecarboxylic acid, sodium salt, 11C-labeled
- Cyclohexanecarboxylic acid, lead salt
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Chemical Formula: |
C7H11O2 |
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| Average Molecular Weight: |
127.163 |
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| Monoisotopic Molecular
Weight: |
128.08372 |
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| InChI Key: |
NZNMSOFKMUBTKW-UHFFFAOYSA-M |
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| InChI: | InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1 |
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| CAS
number: |
98-89-5 |
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| IUPAC Name: | cyclohexanecarboxylate |
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Traditional IUPAC Name: |
cyclohexanecarboxylic acid |
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| SMILES: | C(=O)([O-])C1(CCCCC1) |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH. |
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Kingdom |
Chemical entities |
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| Super Class | Organic compounds |
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Class |
Organic acids and derivatives |
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| Sub Class | Carboxylic acids and derivatives |
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Direct Parent |
Carboxylic acids |
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| Alternative Parents |
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| Substituents |
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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| Molecular Framework |
Aliphatic homomonocyclic compounds |
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| External Descriptors |
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Physical Properties |
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| State: |
Liquid |
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| Charge: | -1 |
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Melting point: |
31 - 32 °C |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | 31 - 32 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 4.6 mg/mL at 25 °C | Not Available | | LogP | 1.96 | Not Available |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
Not Available |
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Spectra |
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| Spectra: |
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References |
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| References: |
- Mo R, Sun Q, Xue J, Li N, Li W, Zhang C, Ping Q: Multistage pH-responsive liposomes for mitochondrial-targeted anticancer drug delivery. Adv Mater. 2012 Jul 17;24(27):3659-65. doi: 10.1002/adma.201201498. Epub 2012 Jun 8. [22678851 ]
- BALTES BJ, ELLIOTT WH, DOISY EA Jr, DOISY EA: Biochemical studies of hexahydrobenzoic acid and hexahydrophenylalanine. J Biol Chem. 1952 Feb;194(2):627-34. [14927655 ]
- MITOMA C, POSNER HS, LEONARD F: Aromatization of hexahydrobenzoic acid by mamalian liver mitochondria. Biochim Biophys Acta. 1958 Jan;27(1):156-60. [13510261 ]
- Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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