SMB00005
丁二醇
≥95% (LC/MS-ELSD)
别名:
Austadiol, Austdiol, Austidiol
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关于此项目
经验公式（希尔记法）:
C12H12O5
化学文摘社编号:
分子量:
236.22
UNSPSC Code:
12352205
PubChem Substance ID:
NACRES:
NA.25
MDL number:
产品名称
丁二醇, ≥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
General description
Natural product derived from fungal source.
signalword
Danger
hcodes
Hazard Classifications
Acute Tox. 3 Oral - Repr. 1B
存储类别
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
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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