(-)-3-Dehydroshikimic acid
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(-)-3-Dehydroshikimic acid
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CAS No:
2922-42-1
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Formula:
C7H8O5
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Chemical Name:
(-)-3-Dehydroshikimic acid
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Synonyms:
1-Cyclohexene-1-carboxylic acid,4,5-dihydroxy-3-oxo-,(4S,5R)-;1-Cyclohexene-1-carboxylic acid,4,5-dihydroxy-3-oxo-,(4S-trans)-;1-Cyclohexene-1-carboxylic acid,4,5-dihydroxy-3-oxo-,trans-;(4S,5R)-4,5-Dihydroxy-3-oxo-1-cyclohexene-1-carboxylic acid;5-Dehydroshikimic acid;3-Dehydroshikimic acid;DHS;(-)-3-Dehydroshikimic acid
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CAS No:
Description
Off-White Powder
3-dehydroshikimic acid is a 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has a role as a plant metabolite. It is a 4-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a conjugate acid of a 3-dehydroshikimate.
Characteristics
94.83000
-1.4
1.713g/cm3
150-152 °C
405.1ºC at 760mmHg
213ºC
1.651
132.73 Ų [M+H]+ [CCS Type: DT, Method: stepped-field]|136.77 Ų [M-H]- [CCS Type: DT, Method: stepped-field]|149.1 Ų [M+Na]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|132 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|132.2 Ų [M-H]-
Safety Information
3
26
Xi
P264, P280, P305+P351+P338, P33, P313
H319
|Warning|H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]|P264, P280, P305+P351+P338, and P337+P313|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory.
Computed Properties
Molecular Weight:172.13
XLogP3:-1.4
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:172.03717335
Monoisotopic Mass:172.03717335
Topological Polar Surface Area:94.8
Heavy Atom Count:12
Complexity:255
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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