(±)-Geosmin - CAS 16423-19-1

Catalog:	BB012085
Product Name:	(±)-Geosmin
CAS:	16423-19-1

Technical Data

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Computed Properties

IUPAC Name:	(4R,4aR,8aS)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
Description:	(±)-Geosmin is a major volatile component of beet essence, also determined to be the potent earthy odor contaminant of fish, beans, water.
Molecular Weight:	182.30
Molecular Formula:	C12H22O
Canonical SMILES:	CC1CCCC2(C1(CCCC2)O)C
InChI:	InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m1/s1
InChI Key:	JLPUXFOGCDVKGO-GRYCIOLGSA-N
Boiling Point:	270 °C at 760 mmHg
Density:	0.985 g/cm³
LogP:	3.11780

Publication Number	Title	Priority Date
WO-2021160670-A1	3'-ketoglycoside compound for the slow release of a volatile alcohol	20200213
WO-2021123144-A1	Pro-perfume compositions	20191220
WO-2020152004-A1	Multi-component cleaning system	20190121
CN-113330104-A	Multi-component cleaning system	20190121
WO-2019116344-A1	Cork powder as beverage fining agent, preparation method and use thereof	20171214

PMID	Publication Date	Title	Journal
19578827	20100201	Biotransformations of (+/-)-geosmin by terpene-degrading bacteria	Biodegradation

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GHS Hazard Statement:	H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement:	P264, P280, P305+P351+P338, and P337+P313
Signal Word:	Warning

Complexity:	201
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.167065321
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	182.167065321
Rotatable Bond Count:	0
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	3
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3