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Merck
CN

SMB00005

Austdiol

≥95% (LC/MS-ELSD)

Synonym(s):

Austadiol, Austdiol, Austidiol

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About This Item

Empirical Formula (Hill Notation):
C12H12O5
CAS Number:
53043-28-0
Molecular Weight:
236.22
UNSPSC Code:
12352205
PubChem Substance ID:
329824668
NACRES:
NA.25
MDL number:
MFCD00133114

Key Documents

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Product Name

Austdiol, ≥95% (LC/MS-ELSD)

SMILES string

O1C=C2[C@@H]([C@](C(=O)C(=C2C=C1C)C=O)(O)C)O

InChI

1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3/t11-,12-/m0/s1

InChI key

QVMUHZHZYCDMAI-RYUDHWBXSA-N

assay

≥95% (LC/MS-ELSD)

form

solid

application(s)

metabolomics
vitamins, nutraceuticals, and natural products

storage temp.

−20°C

Related Categories

General description

Natural product derived from fungal source.

pictograms

Skull and crossbonesHealth hazard
GHS06,GHS08

signalword

Danger

hcodes

H301,H360

Hazard Classifications

Acute Tox. 3 Oral - Repr. 1B

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

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Certificates of Analysis (COA)

Lot/Batch Number
122228212V
122228-212V

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Leonardo Lo Presti et al.
The journal of physical chemistry. B, 110(12), 6405-6414 (2006-03-24)
The total experimental electron density rho(r), its Laplacian inverted delta(2)rho(r), the molecular dipole moment, the electrostatic potential phi(r), and the intermolecular interaction energies have been obtained from an extensive set of single-crystal X-ray diffracted intensities, collected at T = 70(1)
Leonardo Lo Presti et al.
Acta crystallographica. Section C, Crystal structure communications, 59(Pt 4), O199-O201 (2003-04-12)
The title compound, (7R,8S)-7,8-dihydroxy-3,7-dimethyl-6-oxo-7,8-dihydro-6H-isochromene-5-carbaldehyde, C(12)H(12)O(5), is a trans-vicinal diol. Of the two fused rings, which lie approximately in the same plane, the pyran ring is almost perfectly planar, while the cyclohexenone ring adopts a slightly distorted half-chair conformation. The crystal

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