CAS 494-40-6 1,2,4-Trimethoxy-5-(1-propenyl)benzene (HCID 17903)

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Basic information

CAS: 494-40-6
Standard SMILES: CC=Cc1cc(OC)c(OC)cc1OC
InChIKey: RKFAZBXYICVSKP-UHFFFAOYSA-N
Molecular formula: C12H16O3
Average molar mass: 208.25 g/mol
Monoisotopic mass: 208.10994437

Names & identifiers

Preferred name: 1,2,4-Trimethoxy-5-(1-propenyl)benzene
IUPAC: 1,2,4-trimethoxy-5-prop-1-enylbenzene
English name: 1,2,4-trimethoxy-5-propenylbenzene
Molecular formula: C12H16O3
Molecular weight: 208.25

Names & synonyms

1,2,4-trimethoxy-5-prop-1-enylbenzene494-40-6Azaron1,2,4-Trimethoxy-5-(1-propenyl)benzeneDTXSID20197784RefChem:906651DTXCID00819492207-788-71,2,4-Trimethoxy-5-propenylbenzene1,2,4-trimethoxy-5-(prop-1-en-1-yl)benzenealpha-Asarone;trans-Asaronecis-1-Propenyl-2,4,5-trimethoxybenzene

Show more names

BETA-AZARONECIS-ANDTRANS-ASARONE1,4,5-Trimethoxy-2-(1-propenyl)benzene1-(1-Propenyl)-2,4,5-trimethoxybenzeneBenzene, 1,2,4-trimethoxy-5-(1-propen-1-yl)-

Benzene, 1,2,4-trimethoxy-5-(1Z)-1-propenyl-|?-AsaroneB-ASARONESCHEMBL940800orb12221032,4,5 trimethoxy phenyl propeneRKFAZBXYICVSKP-UHFFFAOYSA-NHMS3750A07

Database identifiers

CAS: 494-40-6
PubChem CID: 17903
DTXSID: DTXSID20197784
EC Number: 207-788-7

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 27.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 203

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

FragrancesFragrance substance (cis-and trans-Asarone) -> IFRA amendment 40

Physicochemical properties

Melting point: 67 °C · 67°C
Boiling point: 296 °C · 296°C (estimate)
Density: 1.165 · 1.1650
refractive index: 1.5683 · 1.5683 (estimate)
Odor: odorless
LogP: 3.406 · 3.406 (est)

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 2 items

Drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine. Included here are the classical antihistaminics that antagonize or prevent the action of histamine mainly in immediate hypersensitivity. They act in the bronchi, capillaries, and some other smooth muscles, and are used to prevent or allay motion sickness, seasonal rhinitis, and allergic dermatitis and to induce somnolence. The effects of blocking central nervous system H1 receptors are not as well understood.

Agents that are used to treat allergic reactions. Most of these drugs act by preventing the release of inflammatory mediators or inhibiting the actions of released mediators on their target cells. (From AMA Drug Evaluations Annual, 1994, p475)

Uses & manufacturing

IFRA Fragrance Standards · 6 items

cis-and trans-Asarone

494-40-6:; Benzene, 1,2,4-trimethoxy-5-(1-propen-1-yl)- (unspecified isomer); (E)-and (Z)-2,4,5-Trimethoxypropen-1-yl benzene); 2883-98-9:; Î±-Asarone; trans-Asarone; Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (E)-; trans-Isoasarone; 5273-86-9:; Ã-Asarone; cis-Ã-Asarone; Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (Z)-; cis-Isoasarone

IFRA_STD_110.pdf

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Prohibition: This material should not be used as a fragrance ingredient_Restriction: This material should be used only in the limited quantity as stated in the Standard