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4431-01-0

4431-01-0 structural image
Product Name: Ligustilide
Formula: C12H14O2
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CHEMICAL AND PHYSICAL PROPERTIES

Kovats Retention Index 1740.2 1758 1680 1739 1740

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Flame
Flammables
GHS02

Exclamation Mark
Irritant
GHS07

Health Hazard
GHS08
GHS Hazard Statements H225:Flammable liquids
H304:Aspiration hazard
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
H336:Specific target organ toxicity,single exposure; Narcotic effects
H361:Reproductive toxicity
H372:Specific target organ toxicity, repeated exposure
H401:Hazardous to the aquatic environment, acute hazard
Precautionary Statement Codes P201:Obtain special instructions before use.
P202:Do not handle until all safety precautions have been read and understood.
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P233:Keep container tightly closed.
P240:Ground/bond container and receiving equipment.
P241:Use explosion-proof electrical/ventilating/lighting/…/equipment.
P242:Use only non-sparking tools.
P243:Take precautionary measures against static discharge.
P260:Do not breathe dust/fume/gas/mist/vapours/spray.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P270:Do not eat, drink or smoke when using this product.
P271:Use only outdoors or in a well-ventilated area.
P273:Avoid release to the environment.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P331:Do NOT induce vomiting.
P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P308+P313:IF exposed or concerned: Get medical advice/attention.
P332+P313:IF SKIN irritation occurs: Get medical advice/attention.
P337+P313:IF eye irritation persists: Get medical advice/attention.
P370+P378:In case of fire: Use … for extinction.
P405:Store locked up.
P403+P233:Store in a well-ventilated place. Keep container tightly closed.
P403+P235:Store in a well-ventilated place. Keep cool.

COMPUTED DESCRIPTORS

Molecular Weight 190.24 g/mol
XLogP3 2.7
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 2
Exact Mass 190.099379685 g/mol
Monoisotopic Mass 190.099379685 g/mol
Topological Polar Surface Area 26.3 Ų
Heavy Atom Count 14
Formal Charge 0
Complexity 345
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 1
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

(Z)-ligustilide is a butenolide. It has a role as a metabolite.