3D Mol Similar

5-ISOPROPYL-3-METHYLPHENOL

: Iupac Name：3-methyl-5-propan-2-ylphenol; CAS No.: 3228-03-3; Molecular Weight：150.221; Modify Date.: 2022-11-29 11:02

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 5-ISOPROPYL-3-METHYLPHENOL; 1.2 Synonyms; 3-Isopropyl-5-methylphenol 3-isopropyl-5-methyl-phenol 3-methyl-5-(1-methylethyl)-pheno 3-Methyl-5-(1-methylethyl)phenol 3-Methyl-5-(propan-2-yl)phenol 3-METHYL-5-ISOPROPYL PHENOL 3-Methyl-5-isopropylphenol 5-isopropyl-m-cresol m-Cresol, 5-isopropyl- m-Cymen-5-ol Phenol, 3-methyl-5-(1-methylethyl)-; View all

1.3 CAS No.: 3228-03-3

1.4 CID: 72855

1.5 EINECS(EC#): 221-762-2

1.6 Molecular Formula: C10H14O (isomer)

1.7 Inchi: InChI=1S/C10H14O/c1-7(2)9-4-8(3)5-10(11)6-9/h4-7,11H,1-3H3

1.8 InChIkey: ZDUIHRJGDMTBEX-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=CC(=CC(=C1)O)C(C)C

1.10 Isomers Smiles: CC1=CC(=CC(=C1)O)C(C)C

2. Properties

2.1 Density: 0.974

2.1 Melting point: 49-51 °C(lit.)

2.1 Boiling point: 241.6°Cat760mmHg

2.1 Refractive index: 1.523

2.1 Flash Point: 108.3°C

2.1 Precise Quality: 150.10400

2.1 PSA: 20.23000

2.1 logP: 2.82400

2.1 pKa: 10.14±0.10(Predicted)

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 53 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501; View all

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: 36/37/38

4.1 Safety Statements: S26-S37/39

4.1 Packing Group: III

4.1 Hazard Class: 8

4.1 Hazard Declaration: H315

4.1 RIDADR: 1759

4.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes XiRisk Statements 36/37/38Safety Statements 26-37/39RIDADR 1759WGK Germany 3 HazardClass 8PackingGroup III

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
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

View all

6. Synthesis Route

3228-03-3Total: 34 Synthesis Route

89-83-8 278 Suppliers

15269-17-7

3228-03-3 14 Suppliers

491-09-8 3 Suppliers

Literatures:
Baeckstroem, Peter; Jacobsson, Ulla; Koutek, Bohumir; Norin, Torbjoern Journal of Organic Chemistry, 1985 , vol. 50, # 20 p. 3728 - 3732
Yield: ~9%

89-83-8 278 Suppliers

15269-17-7

3228-03-3 14 Suppliers

24545-81-1

Literatures:
Baeckstroem, Peter; Jacobsson, Ulla; Koutek, Bohumir; Norin, Torbjoern Journal of Organic Chemistry, 1985 , vol. 50, # 20 p. 3728 - 3732
Yield: ~9%

89-83-8 278 Suppliers

15269-17-7

3228-03-3 14 Suppliers

24545-81-1

108-39-4 136 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 50, # 20 p. 3728 - 3732
Yield: ~6%

View all

7. Other Information

7.0 Manufacturing Info: Phenol, 3-methyl-5-(1-methylethyl)-: INACTIVE

8. Computational chemical data

Molecular Weight: 150.221g/mol
Molecular Formula: C₁₀H₁₄O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 150.104465066
Monoisotopic Mass: 150.104465066
Complexity: 120
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
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: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJiKCERKAcAAkwBEImAeAwPAOgAADAAAAAAAAAAYAAAAAAAAAAAAAAA==

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5-Isopropyl-3-Methylphenol