Isoeugenol - CAS 97-54-1

Catalog:	BB042060
Product Name:	Isoeugenol
CAS:	97-54-1
Synonyms:	2-methoxy-4-[(E)-prop-1-enyl]phenol
Application:	ISOEUGENOL (cas# 97-54-1) is a useful research chemical.

Technical Data

IUPAC Name:	2-methoxy-4-[(E)-prop-1-enyl]phenol
Description:	Isoeugenol (CAS# 97-54-1) is a useful research chemical.
Molecular Weight:	164.20
Molecular Formula:	C10H12O2
Canonical SMILES:	CC=CC1=CC(=C(C=C1)O)OC
InChI:	InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
InChI Key:	BJIOGJUNALELMI-ONEGZZNKSA-N
Boiling Point:	266-268 °C
Melting Point:	-10°C
Flash Point:	235 °F
Purity:	> 98 %
Density:	1.08 g/cm³
Solubility:	Inert atmosphere, Room Temperature
Appearance:	Oil
Storage:	Inert atmosphere, Room Temperature
Decomposition:	When heated to decomposition it emits acrid smoke and fumes
MDL:	MFCD00009285
LogP:	2.43390
Quality Standard:	Enterprise Standard
Refractive Index:	1.575
Stability:	Stable. Incompatible with strong oxidizing agents.
Vapor Pressure:	0.02 mmHg at 77 °F

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P312, P302+P352, P305+P351+P338, P312, P321, P322, P330, P332+P313, P333+P313, P337+P313, P362, P363, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
33301901	20210301	Pre-validation of SENS-IS assay for in vitro skin sensitization of medical devices	Toxicology in vitro : an international journal published in association with BIBRA
31734321	20200101	CXCL14 downregulation in human keratinocytes is a potential biomarker for a novel in vitro skin sensitization test	Toxicology and applied pharmacology
28941582	20180201	Characterization of reconstructed human skin containing Langerhans cells to monitor molecular events in skin sensitization	Toxicology in vitro : an international journal published in association with BIBRA
27965148	20170401	An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens	Toxicology in vitro : an international journal published in association with BIBRA
27986436	20170201	Interaction of plant essential oil terpenoids with the southern cattle tick tyramine receptor: A potential biopesticide target	Chemico-biological interactions

Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	164.083729621
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	164.083729621
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6