Basic information
- CAS
106386-45-2- Standard SMILES
O=C(O)C#CC12CC3CC(CC(C3)C1)C2- InChIKey
NLHRGHCCCHUIHM-UHFFFAOYSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Names & identifiers
- Preferred name
- 3-(Adamantan-1-YL)prop-2-ynoic acid
- IUPAC
- 3-(1-adamantyl)prop-2-ynoic acid
- English name
- 3-(1-adamantyl)-2-propynoic acid
- Molecular formula
- C13H16O2
- Molecular weight
- 204.26
Names & synonyms
106386-45-23-(ADAMANTAN-1-YL)PROP-2-YNOIC ACID3-(1-adamantyl)-2-propynoic acid3-(1-adamantyl)prop-2-ynoic acid2-Propynoic acid, 3-tricyclo[3.3.1.13,7]dec-1-yl-3-(Adamantan-1-yl)propiolic AcidMFCD01831609Oprea1_6826533-adamantanylprop-2-ynoic acidGEA38645STK675123AKOS001740497
Show more names
NCGC00340449-01SY363699ST40446263-(ADAMANTAN-1-YL)PROP-2-YNOICACIDEU-0052036G85540AB01333373-02EN300-1608816
Database identifiers
- CAS
106386-45-2- PubChem CID
- 685542
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Melting point
- 130 · 130-131 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 354.4 · 354.4±9.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 2.76 · 2.76±0.10(Predicted)
- 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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
南京药石科技股份有限公司025-86918202 4000255188 · [email protected]
上海修时生物医药有限公司15002184385 15021598081 15002184385 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…