1,3-Adamantanedicarboxylic Acid - CAS 39269-10-8

Name: 1,3-Adamantanedicarboxylic Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB023925
Product Name:	1,3-Adamantanedicarboxylic Acid
CAS:	39269-10-8
Synonyms:	adamantane-1,3-dicarboxylic acid; adamantane-1,3-dicarboxylic acid

Technical Data

IUPAC Name:	adamantane-1,3-dicarboxylic acid
Description:	1,3-Adamantanedicarboxylic Acid (CAS# 39269-10-8) is a monomer that can be used in polymer science, self assembly and lithography.
Molecular Weight:	224.25
Molecular Formula:	C12H16O4
Canonical SMILES:	C1C2CC3(CC1CC(C2)(C3)C(=O)O)C(=O)O
InChI:	InChI=1S/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)
InChI Key:	PAVQGHWQOQZQEH-UHFFFAOYSA-N
Boiling Point:	380.6±15.0 °C (Predicted)
Melting Point:	344 °C (dec.)
Purity:	> 97.0 % (GC) (T)
Density:	1.461±0.06 g/cm³(Predicted)
Appearance:	White to light yellow powder to crystal
Storage:	Store under inert gas
MDL:	MFCD00167790
LogP:	1.74220

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22914759	20121021	Synthesis, crystal structure and thermal properties of Ca6(C12H14O4)4(CO3)(OH)2(H2O)x--a 3D inorganic hybrid material	Dalton transactions (Cambridge, England : 2003)
22051947	20111101	Poly[(μ4-adamantane-1,3-dicarboxylato-κ5O1:O1':O3,O3':O3')(μ3-adamantane-1,3-dicarboxylato-κ5O1,O1':O3,O3':O3')dimagnesium]: a layered coordination polymer	Acta crystallographica. Section C, Crystal structure communications
22219785	20111101	catena-Poly[[[aqua-(1,10-phenanthro-line)manganese(II)]-μ-adamantane-1,3-dicarboxyl-ato] monohydrate]	Acta crystallographica. Section E, Structure reports online
21836937	20110701	Bis(μ-adamantane-1,3-dicarboxyl-ato-κO,O:O,O)bis-[aqua-(3-carboxy-adam-antane-1-carboxyl-ato-κO)(1,10-phen-an-throline-κN,N')erbium(III)] dihydrate	Acta crystallographica. Section E, Structure reports online
20921602	20101001	catena-Poly[thorium(IV)-tetrakis(μ(2)-3-carboxyadamantane-1-carboxylato)]: a quadruple helical strand driven by a synergy of coordination and hydrogen bonding	Acta crystallographica. Section C, Crystal structure communications

Complexity:	327
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.10485899
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	224.10485899
Rotatable Bond Count:	2
Topological Polar Surface Area:	74.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1