异丁子香酚

Description

Isoeugenol · CAS 97-54-1 · C10H12O2. UNII 28FSR1NAY4. Boiling Point: 511 °F at 760 mmHg (NTP, 1992); Boiling Point: 266 °C; Boiling Point: 125.00 to 126.00 °C. @ 14.00 mm Hg.

Identification

CAS Registry Number	97-54-1
PubChem CID	853433
Molecular formula	C10H12O2
IUPAC name	2-methoxy-4-[(E)-prop-1-enyl]phenol
UNII (FDA)	28FSR1NAY4
FEMA number	2468
JECFA number	1260

Computed Descriptors

Molecular Weight	164.20
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	164.083729621
Monoisotopic Mass	164.083729621
Topological Polar Surface Area	29.5
Heavy Atom Count	12
Formal Charge	0

Physical & Chemical Properties

Boiling Point	511 °F at 760 mmHg (NTP, 1992)
Boiling Point	266 °C
Boiling Point	125.00 to 126.00 °C. @ 14.00 mm Hg
Melting Point	14 °F (NTP, 1992)
Melting Point	-10 °C
Flash Point	235 °F (NTP, 1992)
Flash Point	235 °F
Flash Point	>212 °F(>100 °C)(closed cup)
Solubility	In water, 810 mg/L at 25 °C
Density	1.080 g/cu cm at 25 °C

Physical description & handling notes

• Isoeugenol is a 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.
• Liquid
• 97-54-1: Pale yellow oily liquid with a spice-clove odor; [CAMEO] Clear light yellow-green viscous liquid; [MSDSonline] 5912-86-7: Liquid; [Merck Index] 5932-68-3: Solid; [Merck Index]
• Pale yellow, viscous liquid; floral, carnation-like aroma
• Oily liquid; easily becomes somewhat yellow
• Spice-clove odor

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Flower, Fragrant No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	0.1% (1 / 1995)

GHS Hazard Classification

GHS notification summary	0.1% (1 / 1995)
Reported hazard statements	H317, H302 (99.5%), H312 (96.4%), H315 (99.5%), H319 (98.9%), H335 (10.9%), H332 (37.7%), H371

Documented Uses

• Occurs in ylang-ylang oil and other essential oils; [CAMEO] Used in perfumes, vanillin, and flavoring agents; [Hawley] Approved by the FDA as a food flavor; Used in cosmetics, medications, and dental materials; Occurs naturally in the oils of clove, ylang-ylang, tuberose, and jonquil; [Marks, p. 175]
• Used as a fragrance in household laundry and cleaning products including, most notably, laundry powders (maximum concentration: 60 ppm), laundry liquids (maximum concentration: 70 ppm), dish-washing liquids (maximum concentration: less than 10 ppm), hard surface cleaning products (maximum concentration: 40 ppm) and toilet cleaning products (maximum concentration: less than 10 ppm)
• Table: Reported uses (ppm): (FEMA, 1994) [Table#8035]
• Isoeugenol is used in perfumery in a large number of blossom compositions, mostly for clove and carnation types, but also in oriental perfumes. ... Small amounts are employed in aromas and in reconstituted essential oils.
• AQUI-S is a fish anesthetic/sedative that is approved for use in a number of countries throughout the world and has the potential for use in the United States. The active ingredient in AQUI-S is isoeugenol.
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Synonyms

Isoeugenol; 97-54-1; 4-Propenylguaiacol; 2-Methoxy-4-propenylphenol; 2-methoxy-4-(prop-1-en-1-yl)phenol; 4-Hydroxy-3-methoxy-1-propenylbenzene; 2-METHOXY-4-(1-PROPENYL)PHENOL; 4-Hydroxy-3-methoxypropenylbenzene; Phenol, 2-methoxy-4-propenyl-; Phenol, 2-methoxy-4-(1-propenyl)-; 2-methoxy-4-[(E)-prop-1-enyl]phenol; 1-Hydroxy-2-methoxy-4-propen-1-ylbenzene; 3-Methoxy-4-hydroxypropenylbenzene; NCI-C60979; 3-Methoxy-4-hydroxy-1-propen-1-ylbenzene; FEMA No. 2468

Frequently Asked Questions

What are the CAS number and molecular formula of Isoeugenol?

CAS 97-54-1; molecular formula C10H12O2; molecular weight — g/mol.

What other names is Isoeugenol known by?

Isoeugenol, 97-54-1, 4-Propenylguaiacol, 2-Methoxy-4-propenylphenol, 2-methoxy-4-(prop-1-en-1-yl)phenol, 4-Hydroxy-3-methoxy-1-propenylbenzene.

What is the regulatory status of Isoeugenol?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is Isoeugenol classified as hazardous?

0.1% of GHS notifications report no hazard classification (1 of 1995).

What are the key physical properties of Isoeugenol?

Boiling Point: 511 °F at 760 mmHg (NTP, 1992); Boiling Point: 266 °C; Boiling Point: 125.00 to 126.00 °C. @ 14.00 mm Hg; Melting Point: 14 °F (NTP, 1992).

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.