2-Cyclohexyl-1,3-propanediol
Basic information
- CAS
2612-32-0- Standard SMILES
OCC(CO)C1CCCCC1- InChIKey
CMNVSZHIHFLQFS-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Names & identifiers
- Preferred name
- 2-Cyclohexyl-1,3-propanediol
- IUPAC
- 2-cyclohexylpropane-1,3-diol
- English name
- 2-cyclohexylpropane-1,3-diol
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
2612-32-02-Cyclohexyl-1,3-propanediol1,3-Propanediol, 2-cyclohexyl-BRN 2072291UNII-SFI58123IQSFI58123IQDTXSID60180756RefChem:86615DTXCID001032472-cyclohexylpropane-1,3-diolMFCD00458015SCHEMBL1129491
Show more names
SCHEMBL73004062-cyclohexyl 1,3-pro-panediolCAA61232AKOS021983347CS-0437396E84694EN300-760977F764489
Database identifiers
- CAS
2612-32-0- PubChem CID
- 15293
- DTXSID
DTXSID60180756- UNII
- SFI58123IQ
- EC Number
- 994-974-2
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 93.7
Physicochemical properties
- Melting point
- 89 · 89-90 °C
- Boiling point
- 284.1 · 284.1±8.0 °C(Predicted)
- Density
- 1.03 · 1.030±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 14.49 · 14.49±0.10(Predicted)
- Appearance
- White to off-white Solid
- FDA UNII
- 58123 IQ · SFI58123IQ
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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