4-Propyl-1,2-benzenediol

HCID 97638CAS 2525-02-2

Substructure search Find similar structures

Basic information

Standard SMILES: CCCc1ccc(O)c(O)c1
InChIKey: SCTPZNJTGOGSQD-UHFFFAOYSA-N
Molecular formula: C9H12O2
Average molar mass: 152.19 g/mol
Monoisotopic mass: 152.08372962

Names & identifiers

Preferred name: 4-Propyl-1,2-benzenediol
IUPAC: 4-propylbenzene-1,2-diol
English name: 4-propylcatechol
Molecular formula: C9H12O2
Molecular weight: 152.19

Names & synonyms

4-Propylcatechol2525-02-24-Propyl-1,2-benzenediolGY7REF7DMBNSC-138937DTXSID60179903RefChem:526568DTXCID801023944-propylbenzene-1,2-diolMFCD008709851,2-Benzenediol, 4-propyl-4-propyl catechol

Show more names

4-Propylbenzen-1,2-diol1,2-Benzenediol,4-propyl-

4-n-propylcatecholUNII-GY7REF7DMB2-hydroxy-4-propylphenol4-propyl-2-hydroxyphenol4-propyl-1,2- benzenediolSCHEMBL57143orb3023743SCHEMBL5833388

Database identifiers

CAS: 2525-02-2
PubChem CID: 97638
DTXSID: DTXSID60179903
UNII: GY7REF7DMB
EC Number: 688-464-6
Nikkaji: J532.721K

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 114

Physicochemical properties

Melting point: 60 °C · 60°C
Boiling point: 234.66 °C · 234.66°C (rough estimate)
Density: 1.1 · 1.1000
refractive index: 1.444 · 1.4440 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Appearance: Yellow to orange Solid
FDA UNII: 7 REF7DMB · GY7REF7DMB
Symbol(GHS): 7 · GHS07,GHS08,GHS09
Signal word: Danger
Hazard statements: 315 · H315-H319-H335-H411-H372
Precautionary statements: 261 · P261-P273-P305+P351+P338
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；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]；H411 (66.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]；H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 18-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23089

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)；Aquatic Chronic 2 (66.7%)；Aquatic Chronic 3 (33.3%)