CIS-1,2-CYCLOPENTANEDIOL
- Iupac Name:(1R,2S)-cyclopentane-1,2-diol
- CAS No.: 5057-98-7
- Molecular Weight:102.133
- Modify Date.: 2022-11-29 07:28
- Introduction:
colourless liquid or white solid
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1. Names and Identifiers
- 1.1 Name
- CIS-1,2-CYCLOPENTANEDIOL
- 1.2 Synonyms
(1R,2S)-1,2-Cyclopentanediol (1R,2S)-cyclopentane-1,2-diol (1S)-Cyclopentane-1α,2α-diol 1,2-Cyclopentanediol, cis- CIS-1,2-DIHYDROXYCYCLOPENTANE CIS-CYCLOPENTANE-1,2-DIOL MFCD00134192 TIMTEC-BB SBB008502
- 1.3 CAS No.
- 5057-98-7
- 1.4 CID
- 2733293
- 1.5 Molecular Formula
- C5H10O2 (isomer)
- 1.6 Inchi
- InChI=1S/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2/t4-,5+
- 1.7 InChIkey
- VCVOSERVUCJNPR-SYDPRGILSA-N
- 1.8 Canonical Smiles
- C1CC(C(C1)O)O
- 1.9 Isomers Smiles
- C1C[C@H]([C@H](C1)O)O
2. Properties
- 2.1 Density
- 1.235
- 2.1 Melting point
- 24-28 °C(lit.)
- 2.1 Boiling point
- 108-109 °C20 mm Hg(lit.)
- 2.1 Refractive index
- 1.477-1.479
- 2.1 Flash Point
- 112.7°C
- 2.1 Precise Quality
- 102.06800
- 2.1 PSA
- 40.46000
- 2.1 logP
- -0.10790
- 2.1 Appearance
- colourless liquid or white solid
- 2.2 Chemical Properties
- colourless liquid or white solid CIS-1,2-CYCLOPENTANEDIOLSupplier
- 2.3 Color/Form
- Clear slightly yellow
- 2.4 pKa
- 14.48±0.40(Predicted)
- 2.5 Stability
- Stable. Incompatible with strong oxidizing agents.
- 2.6 StorageTemp
- Sealed in dry,2-8°C
3. Safety and Handling
- 3.1 Risk Statements
- S24/25
- 3.1 Safety Statements
- S24/25
- 3.1 RIDADR
- NONH for all modes of transport
- 3.1 WGK Germany
- 3
- 3.1 Specification
-
The cis-1,2-Cyclopentanediol with the CAS number 5057-98-7 is also called 1,2-Cyclopentanediol,(1R,2S)-rel-. The IUPAC name is (1S,2R)-cyclopentane-1,2-diol. Its molecular formula is C5H10O2. This chemical belongs to the following product categories: (1)Alcohols; (2)Monomers; (3)Polymer Science; (4)Organic Building Blocks; (5)Oxygen Compounds; (6)Polyols. While using this chemical, you should avoid this chemical contact with skin and eyes.
The properties of the cis-1,2-Cyclopentanediol are: (1)ACD/LogP: -0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.41; (4)ACD/LogD (pH 7.4): -0.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.25; (8)ACD/KOC (pH 7.4): 14.25; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 26.23 cm3; (15)Molar Volume: 82.6 cm3; (16)Polarizability: 10.4×10-24cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Enthalpy of Vaporization: 52.65 kJ/mol; (19)Vapour Pressure: 0.0304 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@H]1CCC[C@H]1O
(2)InChI: InChI=1/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2/t4-,5+
(3)InChIKey: VCVOSERVUCJNPR-SYDPRGILBS
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4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
Pictogram(s) | no data available |
Signal word | no data available |
Hazard statement(s) | no data available |
Precautionary statement(s) | |
Prevention | no data available |
Response | no data available |
Storage | no data available |
Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
6. Synthesis Route
5057-98-7Total: 32 Synthesis Route
8. Other Information
- 8.0 BRN
- 1901117
- 8.1 Chemical Properties
- colourless liquid or white solid
9. Computational chemical data
- Molecular Weight: 102.133g/mol
- Molecular Formula: C5H10O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 102.068079557
- Monoisotopic Mass: 102.068079557
- Complexity: 55.1
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 40.5
- Heavy Atom Count: 7
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAEAAABAACAIAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAA==
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11. Realated Product Infomation