3-Hydroxyadamantane-1-acetic acid - CAS 17768-36-4
Catalog: |
BB013321 |
Product Name: |
3-Hydroxyadamantane-1-acetic acid |
CAS: |
17768-36-4 |
Synonyms: |
2-(3-hydroxy-1-adamantyl)acetic acid |
IUPAC Name: | 2-(3-hydroxy-1-adamantyl)acetic acid |
Description: | 3-Hydroxyadamantane-1-acetic acid (CAS# 17768-36-4) is a useful research chemical. |
Molecular Weight: | 210.27 |
Molecular Formula: | C12H18O3 |
Canonical SMILES: | C1C2CC3(CC1CC(C2)(C3)O)CC(=O)O |
InChI: | InChI=1S/C12H18O3/c13-10(14)6-11-2-8-1-9(3-11)5-12(15,4-8)7-11/h8-9,15H,1-7H2,(H,13,14) |
InChI Key: | JFMDWSCOQLUOCZ-UHFFFAOYSA-N |
Boiling Point: | 375.3 °C at 760 mmHg |
Density: | 1.329 g/cm3 |
Appearance: | White to off white powder or crystals |
MDL: | MFCD00167797 |
LogP: | 1.79240 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21201702 | 20080806 | 3-Hydroxy-adamantane-1-acetic acid | Acta crystallographica. Section E, Structure reports online |
Complexity: | 296 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 210.125594432 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 210.125594432 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 57.5 Å2 |
Undefined Atom Stereocenter Count: | 2 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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