Basic information
- CAS
27583-37-5- Standard SMILES
CC1CCC(O)C1O- InChIKey
KANFKJUPLALTDB-UHFFFAOYSA-N- Molecular formula
- C6H12O2
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.08372962
Overview
See also: 3-Methyl-1,2-cyclopentanediol (mixture of isomers) (annotation moved to).
Names & identifiers
- Preferred name
- 3-Methylcyclopentan-1,2-diol
- IUPAC
- 3-methylcyclopentane-1,2-diol
- English name
- 3-Methyl-1,2-cyclopentanediol
- Molecular formula
- C6H12O2
- Molecular weight
- 116.16
Names & synonyms
1,2-Cyclopentanediol, 3-methyl-3-Methylcyclopentan-1,2-diolQHP8NDM33WNSC-403839RefChem:106829527583-37-53-methylcyclopentane-1,2-diol3-METHYL-1,2-CYCLOPENTANEDIOLMFCD00019285NSC4038393-MethylcyclopentanediolUNII-QHP8NDM33W
Show more names
Mixtureofdiastereomeres3-METHYL-1,2-CYCLOPENTANEDIOL (MIXTURE OF ISOMERS)3-Methyl-1,2-cyclopentanediol mixture of diastereomers 95%
SCHEMBL5831651DTXSID50950248KANFKJUPLALTDB-UHFFFAOYSA-N3-Methyl-1,2-cyclopentanediol #AKOS028113768NSC 403839AS-60735DB-047248
Database identifiers
- CAS
27583-37-5- PubChem CID
- 33945
- DTXSID
DTXSID50950248- UNII
- QHP8NDM33W
- Nikkaji
- J46.540B
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 82.6
Physicochemical properties
- Boiling point
- 95 · 95-97 °C(Press: 1 Torr)
- Density
- 1.0726 g/cm3 · 1.0726 g/cm3
- pka
- 14.79 · 14.79±0.60(Predicted)
- FDA UNII
- 8 NDM33W · QHP8NDM33W
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers4 total
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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