ChemicalBook CAS DataBase List 97-54-1

97-54-1

Name	ISOEUGENOL
CAS	97-54-1
EINECS(EC#)	202-590-7
Molecular Formula	C10H12O2
MDL Number	MFCD00009285
Molecular Weight	164.2
MOL File	97-54-1.mol

Synonyms

2-METHOXY-4-((E)-PROPENYL)-PHENOL 2-METHOXY-4-PROPENYLPHENOL 3-METHOXY-4-HYDROXYPROPENYLBENZENE 4-HYDROXY-3-METHOXY-1-PROPENYLBENZENE 4-PROPENYL-2-METHOXYPHENOL 4-PROPENYLGUAIACOL FEMA 2468 ISOEUGENOL ISOEUGENOL 6504 PHENOL, 2-METHOXY-4-(1-PROPENYL) PROPENYLGUAIACOL 1-Hydroxy-2-methoxy-4-propenylbenzene 2-methoxy-4-(1-propenyl)-pheno 2-Methoxy-4-(1-propenyl)phenol 2-methoxy-4-(1-propenyl)-Phenol 2-Methoxy-4-[(1E)-1-propenyl]phenol 2-methoxy-4-propenyl-pheno 2-Methoxy-4-propenylphenol (isoeugenol) 4-Hydroxy-3-methoxypropenylbenzene 5-Propenylguaiacol

Chemical Properties

Appearance	light yellow-green viscous liquid
Melting point	-10 °C
Boiling point	266 °C
density	1.082 g/mL at 25 °C
vapor density	>1 (vs air)
vapor pressure	<0.01 mm Hg ( 20 °C)
FEMA	2468
refractive index	n20/D 1.575(lit.)
Fp	>230 °F
storage temp.	0-6°C
solubility	Benzene (Slightly), Chloroform, Methanol (Sparingly)
form	Viscous Liquid
pka	10.10±0.31(Predicted)
color	Clear yellow
Odor	at 100.00 %. sweet spicy clove woody allspice carnation floral
Stability:	Stable. Incompatible with strong oxidizing agents.
biological source	synthetic
Odor Type	spicy
JECFA Number	1260
Merck	14,5171
BRN	1909602
Henry's Law Constant	2.7×10⁰ mol/(m³Pa) at 25℃, HSDB (2015)
Major Application	cleaning products cosmetics environmental flavors and fragrances food and beverages personal care
Cosmetics Ingredients Functions	FLAVOURING PERFUMING
InChI	1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
Contact allergens	Isoeugenol is a mixture of two cis and trans isomers. It occurs in ylang-ylang and other essential oils. It is a common allergen of perfumes and cosmetics such as deodorants and is contained in fragrance mix. Its presence in cosmetics is indicated in the INGREDIENTS series. Substitution by esters such as isoeugenyl acetate (not indicated on the package) does not always resolve the allergenic problem, because of the in vivo hydrolysis of the substitute into isoeugenol. less more
InChIKey	BJIOGJUNALELMI-ONEGZZNKSA-N
SMILES	OC1=CC=C(/C=C/C)C=C1OC
LogP	2.48
Uses	isoeugenol is a volatile oil fraction derived from eugenol. It is also found in ylang-ylang and nutmeg oils. It is used in cosmetics as a fragrance or to mask odor. less more
CAS DataBase Reference	97-54-1(CAS DataBase Reference)
EPA Substance Registry System	Isoeugenol (97-54-1)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H302+H312-H315-H317-H319-H335
Precautionary statements	P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
Hazard Codes	Xn
Risk Statements	R22:Harmful if swallowed. R36/37/38:Irritating to eyes, respiratory system and skin . R43:May cause sensitization by skin contact. less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36:Wear suitable protective clothing . less more
RIDADR	UN1230 - class 3 - PG 2 - Methanol, solution
WGK Germany	2
RTECS	SL7875000
TSCA	Yes
HS Code	29095000
Storage Class	11 - Combustible Solids
Hazard Classifications	Acute Tox. 4 Dermal Acute Tox. 4 Oral Eye Irrit. 2 Skin Irrit. 2 Skin Sens. 1A STOT SE 3
Hazardous Substances Data	97-54-1(Hazardous Substances Data)
Toxicity	LD50 orally in rats: 1560 mg/kg (Jenner) less more

Raw materials And Preparation Products

Hazard Information

Chemical Properties

light yellow-green viscous liquid

Definition

ChEBI: A phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group.

General Description

Pale yellow oily liquid with a spice-clove odor. Freezes at 14°F. Density 1.08 g/cm3. Occurs in ylang-ylang oil and other essential oils.

Air & Water Reactions

Slightly water soluble .

Fire Hazard

This chemical is combustible.

Occurrence

The commercial product is a mixture of cis- and trans-isomers; reported found in the essential oils of ylangylang and nutmeg; also in the oil from flowers of Michelia champaca and in the oil from seeds of Nectandra puchury. Reported found in bilberry, guava, blackberry, tomato, cinnamon, clove bud and stem, nutmeg, mace, thymus, tea, coffee, fatty fish, beer, rum, plum, mushroom, dill, malt wort, elder flower, cuttlefish, Chinese quince, pimento leaf and maté.

Preparation

The starting material for the synthesis of isoeugenol is eugenol.The sodium or potassium salt of eugenol is isomerized to isoeugenol by heating. Isomerization can also be achieved catalytically in the presence of ruthenium [346] or rhodium compounds.

Aroma threshold values

Detection: 100 ppb

Taste threshold values

Taste characteristics at 10 ppm: sweet spice and clove with woody and phenolic nuances.

Synthesis

By the alkaline isomerization of eugenol obtained from essential oils high in eugenol.

Material Safety Data Sheet(MSDS)

Questions And Answer

Spectrum Detail

Well-known Reagent Company Product Information

Supplier

Hubei Baidu Chemical Co., Ltd

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Energy Chemical

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jiliang chemicals

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Syntechem Co.,Ltd

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China Langchem Inc.

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97-54-1

Chemical Properties

Safety Data

Raw materials And Preparation Products

Raw materials

Preparation Products

Hazard Information

Chemical Properties

Definition

General Description

Air & Water Reactions

Fire Hazard

Occurrence

Preparation

Aroma threshold values

Taste threshold values

Synthesis

Material Safety Data Sheet(MSDS)

Questions And Answer

Description

References

Spectrum Detail

Well-known Reagent Company Product Information

Supplier

Related Products