FCCP | A repository of Fragrance Chemicals in Children’s Products

Rotundone

Chemical identification
Pubchem identifier	5321003
CAS identifier	18374-76-0
IUPAC name	Rotundone
SMILES	CC1CCC(CC2=C1C(=O)CC2C)C(=C)C
InChI	InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1
InChIKey	NUWMTBMCSQWPDG-SDDRHHMPSA-N
Synonyms	Fema No. 4867; 3,8-Dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one, (3S,5R,8S)-; Guaia-1(5),11-dien-2-one, (-)-

Download structure:
2D:MOL MOL2 SDF
3D:MOL MOL2 SDF PDB PDBQT

Odor profile
Odor classes	Aromatic, Citrus, Edible oil, Fermented, Floral, Herbs, Seed spices, Sweet spices, Tropical, Vegetable
Reference	[1]

Presence in Children's products
Broad category	Clothing and Accessories, Toys
Subcategory	Child Costumes, Aquatic Toys

Chemical classification based on ClassyFire
Chemical kingdom	Organic compounds
Chemical super-class	Lipids and lipid-like molecules
Chemical class	Prenol lipids
Chemical subclass	Sesquiterpenoids

Natural source for the chemical
Organism	Kingdom	Genus	Family
Malus domestica	Plantae	Malus	Rosaceae
Citrus × paradisi	Plantae	Citrus	Rutaceae
Croton hirtus	Plantae	Croton	Euphorbiaceae
Cyperus rotundus	Plantae	Cyperus	Cyperaceae
Mangifera indica	Plantae	Mangifera	Anacardiaceae
Citrus X paradisi	Plantae	Citrus	Rutaceae
Reference	[1], [2], [3], [4], [5]

DISCLAIMER

FCCP is a repository of fragrance chemicals used in children’s products compiled and curated from published scientific literature. We are not responsible for any errors or omission of any chemicals or published scientific studies that reported fragrance chemicals used in children’s products. The users are advised to exercise their own judgement while using our resource. Importantly our goal is to build this resource on fragrance chemicals used in children’s products to enable future research towards better understanding of the hazardous potential of these chemicals and to frame better policy decisions. Hence, the views expressed in this work are solely based on our scientific understanding of the topic, and they do not necessarily reflect the views or policies of our employers or funders.