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Shikimic acid ( CASNO:138-59-0 )

Identification and Related Records
Name:
Shikimic acid
CAS Registry number:
138-59-0
Iupac name:
(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid
Synonyms:
Bracken fern toxic component
3alpha,4alpha,5beta-Trihydroxy-1-cyclohexene-1-carboxylic acid
L-Shikimic acid
3,4, 5-Trihydroxy-1-cyclohexene-1-carboxylic acid
(-)-Shikimic acid
3,4,5-trihydroxycyclohexene-1-carboxylic acid
1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))- (9CI)
3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
EINECS(EC#):
205-334-2
Molecular Formula:
C7H10O5
Molecular Weight:
174.15
Inchi:
InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
InChIKey:
JXOHGGNKMLTUBP-UHFFFAOYSA-N
Canonical SMILES:
C1C(C(C(C=C1C(=O)O)O)O)O
Isomers smiles:
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
Chemical and Physical Properties
Appearance:
white powder
Density:
1.725 g/cm3
Melting Point:
185-191℃
Boiling Point:
400.5 oC at 760 mmHg
Vapour:
4.45E-08mmHg at 25°C
Refractive Index:
-180 ° (C=1, H2O)
Flash Point:
210.1 oC
Alpha:
-180 o (C=4, H2O 25 oC)
Water:
18 g/100 mL (20℃)
Solubilities:
water: 18 g/100 mL (20 oC)
Color/Form:
Needles from methanol/ethyl acetate
Stability:
Stable under normal temperatures and pressures.
HS Code:
29181980
Storage temp:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Spectral properties:
IR: 2:277F (Aldrich Library of Infrared Spectra, Aldrich Chemical Co, Milwaukee, WI)
UV max (alcohol): 213 nm (E = 8900)
Computed Properties:
Molecular Weight:174.1513 [g/mol]
Molecular Formula:C7H10O5
XLogP3-AA:-1.7
H-Bond Donor:4
H-Bond Acceptor:5
Rotatable Bond Count:1
Exact Mass:174.052823
MonoIsotopic Mass:174.052823
Topological Polar Surface Area:98
Heavy Atom Count:12
Formal Charge:0
Complexity:222
Isotope Atom Count:0
Defined Atom Stereocenter Count:3
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:3
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1.8
Conformer Sampling RMSD:0.4
CID Conformer Count:6
Safety and Handling
Hazard Codes:
Xi: Irritant;
Risk Statements:
R36/37/38
Safety Statements:
S24/25
Safety:
?Shikimic acid's safety information: Moderately toxic by intraperitoneal route. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition, it emits acrid smoke and irritating fumes.
Hazard Codes:?IrritantXi
Risk Statements: 36/37/38
R37/38:Irritating to respiratory system and skin.
Safety Statements: 22-24/25-36-26?
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS: GW4600000
F: 3-10
HS Code: 29181980?
Sensitive:
Hygroscopic
Transport:
REM
Specification:
?Shikimic acid , with a CAS number of?138-59-0, known as 3R,4S,5R)-(-)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid ; and 3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid . And its?classification code are mutation data, natural product,?tumor data.?Shikimic acid (CAS NO.138-59-0)?could be stable under normal temperatures and pressures. And it should avoid the condition like?strong oxidants.?And also prevent it to broken down into hazardous decomposition products:?carbon monoxide, irritating and toxic fumes and gases, carbon dioxide. Its hazardous polymerization has not been reported.
Report:
IARC Cancer Review: Group 3 IMEMDT?. IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.:?) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 40 ,1986,p. 47.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.:?) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . EPA Genetic Toxicology Program.
Disposal Methods:
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Use and Manufacturing
Use and Manufacturing:
Methods of Manufacturing

CHEMICAL SYNTHESIS: SMISSMAN ET AL; J AM CHEM SOC 84: 1040 (1962).
Isolation from the fruit of the oriental plant Illicium religiosum (Seib et Jucc, Magnoliacea: JF Eykman, Rec Trav Chim 4: 32 (1885), idem Ber 24: 1278 (1891); improved synthesis: JL Pawlak, GA Berchtold, J Org Chem 52: 1765 (1987)
Usage:
Naturally occurring (-)-form is a major biosynthetic precursor of phenylalanine, tyrosine, and tryptophan and hence of the majority of plant alkaloids. It is also involved in the biosynthesis of lignin, flavonpids and other important aromatic compou
Environmental Fate and Exposure Potential
Environmental Fate/Exposure Summary:
The rate constant for the vapor-phase reaction of shikimic acid with photochemically-produced hydroxyl radicals has been estimated as 6.1X10-11 cu cm/molecule-sec at 25 deg C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 6.3 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC). Shikimic acid is not expected to undergo hydrolysis(SRC) or direct photolysis in the environment due to the lack of functional groups to hydrolyze(3) or absorb in the environmental spectrum, respectively.
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