12-(1-Pyrene)dodecanoic acid
Basic information
- CAS
69168-45-2- Standard SMILES
O=C(O)CCCCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34- InChIKey
JORFLUCVQONOPN-UHFFFAOYSA-N- Molecular formula
- C28H32O2
- Average molar mass
- 400.6 g/mol
- Monoisotopic mass
- 400.24023026
Overview
induces lipid storage in cultured leukemic myeloid cells
Names & identifiers
- Preferred name
- 12-(1-Pyrene)dodecanoic acid
- IUPAC
- 12-pyren-1-yldodecanoic acid
- English name
- 1-PYRENEDODECANOIC ACID
- Molecular formula
- C28H32O2
- Molecular weight
- 400.55
Names & synonyms
69168-45-212-Pdda12-(1-Pyrene)dodecanoic acidDTXSID00219216RefChem:78121DTXCID201417071-Pyrenedodecanoic acid12-(pyren-1-yl)dodecanoic acid12-(1-Pyrenyl)dodecanoic acid12-pyren-1-yldodecanoic acidpyrene-dodecanoic acidMFCD00080927
Show more names
P-12【photosensitizer】Pyrene-1-dodecanoic acid12-pyren-1-yldodecanoicaci12-(1-pyrene)dodecanoicacid1-PYRENEDODECANOIC ACID, FOR FLUOR-ESCEN CE
12-(pyren-1-yl)dodecanoicacid12-(1-Pyrenyl) dodecanoic acidAS-601761-PYRENEDODECANOICACIDSCHEMBL59128112-(1-Pyrenyl)dodecanoicacidJORFLUCVQONOPN-UHFFFAOYSA-NC28H32O2
Database identifiers
- CAS
69168-45-2- PubChem CID
- 115189
- DTXSID
DTXSID00219216- EC Number
- 634-738-5
- Nikkaji
- J429.028C
Properties
Computed structural properties
- XLogP
- 9.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 12
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 529
Physicochemical properties
- Melting point
- 110 · 110-111 °C
- Boiling point
- 594.5 · 594.5±19.0 °C(Predicted)
- Density
- 1.129 · 1.129±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in acetonitrile, chloroform, N,N-dimethylformamide, dimethyl sulfoxide, methanol
- pka
- 4.78 · 4.78±0.10, most acidic, temperature: 25°C
- form
- Solid
- color
- Pale yellow solid
- Appearance
- Solid Powder
- λmax
- 341 nm, · 341nm, 325nm (MeOH)
- BRN
- 2481235 · 2481235
- Major Application
- Oxygen sensing material; Langmuir-Blodgett films; liquid crystal orienting film; self-assembled monolayer films; vacuumdeposited films
- Biological Applications
- Lipid probe; diagnosis of Niemann-Pick disease; studying transport of fatty acids; membrane probe; as substrates for sphingomyelinase activity
- InChI
- 1S/C28H32O2/c29-26(30)14-9-7-5-3-1-2-4-6-8-11-21-15-16-24-18-17-22-12-10-13-23-19-20-25(21)28(24)27(22)23/h10,12-13,15-20H,1-9,11,14H2,(H,29,30)
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)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Description1-Pyrenedodecanoic acid is an amine-reactive, hydrophobic fluorescent probe used to create environment-sensitive bioconjugates.
Uses1-Pyrenedodecanoic acid is used for studies on the uptake of fluorescent fatty acids into cultured cells and oxygen sensing.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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