3-Isopropylphenol (HCID 12059)

Overview

m-isopropylphenol has been reported in Thujopsis dolabrata and Chamaecyparis obtusa var. formosana with data available.

Names & identifiers

Preferred name: 3-Isopropylphenol
IUPAC: 3-propan-2-ylphenol
English name: 3-Isopropylphenol
Molecular formula: C9H12O
Molecular weight: 136.19

Names & synonyms

3-Isopropylphenol618-45-1M-ISOPROPYLPHENOLm-Cumenol3-propan-2-ylphenolPhenol, m-isopropyl-Phenol, 3-(1-methylethyl)-DTXSID0044571meta-isopropylphenolERD00478GHNSC-2209DTXCID8024571

Show more names

m-isopropyl-phenoNSC 22093-IsopropyL3-HYDROXYCUMOLm-Hydroxycumene3-HYDROXYCUMENEThymol Impurity 11

RefChem:911455210-551-03-(1-Methylethyl)phenol3-(propan-2-yl)phenolPropofol EP Impurity FISOPROPYLPHENOL, META3-isopropyl-phenolMFCD00002301

Database identifiers

CAS: 618-45-1、90480-88-9
PubChem CID: 12059
DTXSID: DTXSID0044571
ChEMBL: CHEMBL449684
UNII: ERD00478GH
EC Number: 210-551-0
Nikkaji: J44.156B

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 98.9

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Collision Cross Section132.9 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044571]

Physicochemical properties

Melting point: 25 °C · 25 °C(lit.)
Boiling point: 228 °C · 228 °C(lit.)
Density: 0.994 g/mL · 0.994 g/mL at 25 °C(lit.)
FLAVIS Number: 4.072 · 04.072 | 3-Isopropylphenol
refractive index: 20 · n20/D 1.526(lit.)
Flash point: 220 °F · 220 °F
storage temp.: -20 °C · -20°C
solubility: Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Sparingly)
pka: 10.03 · 10.03±0.10(Predicted)
form: liquid
color: white to brown
Stability: Light Sensitive
InChI: InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3
InChIKey: VLJSLTNSFSOYQR-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC(C(C)C)=C1
LogP: 2.851 · 2.851 (est)
CAS DataBase Reference: 618 · 618-45-1(CAS DataBase Reference)
Indirect Additives used in Food Contact Substances: ISOPROPYLPHENOL, M-
EWG's Food Scores: 1 · 1
FDA UNII: 478 GH · ERD00478GH
EPA Substance Registry System: m-Isopropylphenol (618-45-1)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C,Xn
Risk Statements: 22 · 22-34
Safety Statements: 26 · 26-28-36/37/39-45-27
RIDADR: 2430 · UN 2430 8/PG 2
WGK Germany: 3 · 3
RTECS: 5800000 · SL5800000
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 2907199090 · 2907199090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 10.4% (14 of 134) of reports.

Danger

H302 (88.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 134 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Phenol, 3-(1-methylethyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Phenol, 3-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Propyl and butyl phenols

Hazard Classes and CategoriesAcute Tox. 4 (88.8%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: SL5800000
ridadr: UN 2430 8/PG 2
hs_code: 2907199090
risk_code: 22-34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C,Xn
safety_code: 26-28-36/37/39-45-27
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H302
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
Precautionary statements: P264-P270-P301+P312-P330-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 3-(1-methylethyl)-: ACTIVE

Applications · 3 items

Uses3-Isopropylphenol is an impurity of Propofol (P829750).

Uses3-Isopropylphenol (m-Isopropylphenol) may be used in the linear solvation energy relationship (LSER) studies during the characterization of stationary phases in subcritical fluid chromatography.

General Description3-Isopropylphenol (3IPP), also known as m-isopropylphenol, is an alkylphenol. Its toxic impact on aquatic life has been assessed. The gasification of 3-IPP with the help of supported noble metal catalysts in supercritical water at different values of water density has been investigated. Its molar enthalpy of vaporization has been evaluated.