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Home> Hot Product Listed N   > Nonanoic acid, (4-hydroxy-3-methoxyphenyl)methyl ester
612-58-8 structure

Nonanoic acid, (4-hydroxy-3-methoxyphenyl)methyl ester

Iupac Name:3-methylquinoline
CAS No.:612-58-8
Molecular Weight:143.189
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

Nonanoic acid (4-hydroxy-3-methoxyphenyl)methyl ester Nonanoic acid vanillyl ester Syntheticcapsiate(Vanillylnonanoate) Vanillyl nonanoate Vanillylnonanoate

Inchi
InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3
InChkey
DTBDAFLSBDGPEA-UHFFFAOYSA-N
Canonical Smiles
CC1=CC2=CC=CC=C2N=C1
Properties
Melting Point
15℃
Refractive Index
1.6145-1.6165
Flash Point
213.7°C
Safety and Handling
Risk Statements
R22;R36/37/38;R68
Safety Statements
S26;S36/37/39;S45
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H312 Harmful in contact with skin

H315 Causes skin irritation

H318 Causes serious eye damage

H332 Harmful if inhaled

H335 May cause respiratory irritation

H351 Suspected of causing cancer

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:143.189g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.5
  • Exact Mass:143.073
  • Monoisotopic Mass:143.073
  • Complexity:133
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12.9A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAAAAAAADAjBHgQ+wPIIEACg AzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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