1-Adamantanecarboxylic acid - CAS 828-51-3

Name: 1-Adamantanecarboxylic acid
Brand: BOC Sciences
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Catalog:	BB036926
Product Name:	1-Adamantanecarboxylic acid
CAS:	828-51-3
Synonyms:	1-Adamantane Carboxylic Acid; Adamantanecarboxylic acid; Adamantoic acid; 1-Carboxyadamantane; NSC 94182; Tricyclo[3.3.1.13,7]decane-1-carboxylic acid; 1-Adamantane-1-carboxylic acid; 1-Adamantyl carboxylic acid; 1-Adamantoic Acid

Technical Data

IUPAC Name:	adamantane-1-carboxylic acid
Description:	1-Adamantanecarboxylic acid is an organic compound derived from adamantane, featuring a rigid and highly symmetrical structure. It exhibits significant acidity and can form salts with common bases. It can undergo esterification reactions with alcohols under acidic or basic conditions and can also react with diazomethane to produce ester derivatives.
Molecular Weight:	180.24
Molecular Formula:	C11H16O2
Canonical SMILES:	C1C2CC3CC1CC(C2)(C3)C(=O)O
InChI:	InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
InChI Key:	JIMXXGFJRDUSRO-UHFFFAOYSA-N
Boiling Point:	304.7 °C at 760 mmHg
Melting Point:	172-174 °C
Purity:	>95%
Density:	1.23 g/cm³
Solubility:	Soluble in Chloroform, Methanol (Slightly)
Appearance:	White powder
Storage:	Store at RT
MDL:	MFCD00074720
LogP:	2.28740

GHS Hazard Statement:	H302 (28.57%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113461551-A	3-amino-1-adamantanol and preparation method and application thereof	20210701
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CN-113185523-A	Synthetic method of 3-indolone [ spiro ] -3H-indole compound	20210517
CN-113185536-A	Synthesis method of pyrazolidone benzo 1, 3-oxygen-nitrogen hetero-compound	20210429
CN-112876507-A	Trisubstituted olefin tertiary phosphine compound and preparation method thereof	20210331

PMID	Publication Date	Title	Journal
22590119	20120501	Bis[μ-N'-(adamantan-1-ylcarbon-yl)-2-oxidobenzohydrazidato(3-)]tetra-pyridine-trinickel(II) dimethyl-formamide monosolvate monohydrate	Acta crystallographica. Section E, Structure reports online
22102443	20111216	Huge dielectric response and molecular motions in paddle-wheel [Cu(II)2(adamantylcarboxylate)4(DMF)2]⋅(DMF)2	Chemistry (Weinheim an der Bergstrasse, Germany)
22027591	20111025	Redox-responsive self-healing materials formed from host-guest polymers	Nature communications
21557624	20110617	Fluorescent β-cyclodextrins modified by isomeric aminobenzamides: synthesis, conformational analysis, and fluorescent behaviors	The Journal of organic chemistry
21574547	20110602	β-Cyclodextrin as a photosensitizer carrier: effect on photophysical properties and chemical reactivity of squaraine dyes	The journal of physical chemistry. B

Complexity:	216
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.115029749
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.115029749
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6