Hydroxycitronellal
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Hydroxycitronellal
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CAS No:
107-75-5
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Formula:
C10H20O2
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Chemical Name:
Hydroxycitronellal
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Synonyms:
Octanal,7-hydroxy-3,7-dimethyl-;7-Hydroxy-3,7-dimethyloctanal;Citronellal hydrate;Cyclalia;Cyclosia;3,7-Dimethyl-7-hydroxyoctanal;Fixol;Laurine;Lilyl aldehyde;Muguet synthetic;Muguettine principle;Phixia;Citronellal,hydroxy-;Hydroxycitronellal;7-Hydroxycitronellal;(±)-Hydroxycitronellal;NSC 406740;Cyclosia base;3,7-Dimethyl-7-hydroxyoctan-1-al;123238-75-5
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CAS No:
Description
Hydroxycitronellal has a sweet, floral, lily-type odor clear colourless liquid This is a colorless, slightly viscous liquid with a floral odor reminiscent of linden blossom and lily of the valley. Commercially available “hydroxycitronellal” is either optically active or racemic, depending on the starting material used. Hydroxydihydrocitronellal prepared from (+)-citronellal, for example, has a specific relation α20 D +9 to +10°.
Liquid|colourless liquid with sweet floral lily-like odour
Hydroxycitronellal is the tertiary alcohol arising from addition of water across the C=C double bond of citronellal. It has a role as an allergen and a fragrance. It derives from a citronellal.|Hydroxycitronellal is a synthetic fragrance that is widely used in many cosmetics and hygiene products such as deodorants, soaps, antiseptics, and other household items. It has the smell of lilac, lily, and lily of the valley. Hydroxycitronellal has also been shown to be a dermatologic irritant and allergen, and as a result commercially available products are restricted by the International Fragrance Association (IFRA) to contain only 0.1-3.6%. Sensitivity to hydroxycitronellal may be identified with a clinical patch test.
Characteristics
37.3
1.6
Clear colorless Liquid
0.9207 g/cm3 @ Temp: 18.5 °C
22-23 °C
126-127 °C @ Press: 10 Torr
>230 °F
n 20/D 1.448(lit.)
slightly soluble in water; soluble in alcohol, propylene glycol, and oils; insoluble in glycerol
room temp
0.00318mmHg at 25°C
Safety Information
I; II; III
UN1230 - class 3 - PG 2 - Methanol, solution
1
38-41-43
26-39-36/37
RG7850000
Xi
Stable under normal temperatures and pressures.
P280-P305 + P351 + P338
H315-H317-H319
|Warning|H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]|P261, P264, P272, P280, P302+P352, P305+P351+P338, P321, P333+P313, P337+P313, P363, and P501|Aggregated GHS information provided by 2018 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
Drug Information
Hydroxycitronellal is approved by the FDA for use within allergenic epicutaneous patch tests which are indicated for use as an aid in the diagnosis of allergic contact dermatitis (ACD) in persons 6 years of age and older.
Tmax was found to be 2.70 ± 1.36
Studies in rabbits have shown that hydroxycitronellal is converted to two primary metabolites: reduction to the alcohol 7-hydroxycitronellol and oxidation to the carboxylic acid 7-hydroxycitronellylic acid. On average, about 50% of hydroxycitronellal is excreted as 7-hydroxycitronellylic acid which is therefore regarded as the major metabolite.
The mean elimination half-life has been found to be 3.3 h.
7-hydroxycitronellal
Hydroxycitronellal Use and Manufacturing
The citronellal and sodium bisulfite are reacted under cooling, then 14%-15% hydrochloric acid solution is used for hydration reaction at 35℃, and sodium carbonate is added to neutralize the remaining hydrochloric acid until the acid content in the material is 0.5 %～1%. First extract with a small amount of toluene to remove organic impurities, and then add toluene and dry sodium carbonate to the hydrate to decompose the bisulfite, and the generated hydroxycitronellal is extracted by toluene. The toluene extract is first recovered toluene, and then distilled under reduced pressure to obtain the product hydroxycitronellal.
This product has aromas similar to linden, lily of the valley and fresh grass when diluted. It is widely used in fragrances such as lily of the valley, orchid, jasmine, lilac, etc. The amount is up to 20% in cosmetics such as perfume and powder, which is the most valuable One of the spices. This product is an edible spice allowed by my country~"s GB2760-86. It is mainly used for the preparation of citrus, watermelon, cherry and other melon and fruit flavors. Since the product is easily oxidized, antioxidant 3,6-di-tert-butyl-4-methylphenol can be added as a stabilizer. Hydroxycitronellal is unstable in alkaline, so its acetal is used in soap flavors, such as dimethyl acetal, etc. Sometimes hydroxycitronellal and benzyl alcohol, phenethyl alcohol and citronellol are stored in hemiacetal form and use. Hydroxycitronellal is also used to prepare other spices, such as 1-amino-7-hydroxy-3,7-dimethyloctane and o-hydroxycitronella methylaminobenzoate. I used a feed containing 0.5% of this product to feed the rats for two years, and no abnormal phenomena were found.
Odor agents
Air care products
Soap, cleaning compound, and toilet preparation manufacturing|Octanal, 7-hydroxy-3,7-dimethyl-: ACTIVE
EPA Safer Chemical Functional Use Classes -> Fragrances|Safer Chemical Classes -> Yellow triangle - The chemical has met Safer Choice Criteria for its functional ingredient-class, but has some hazard profile issues|Food additives -> Flavoring Agents|Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes|Flavoring Agents -> JECFA Flavorings Index|Cosmetics -> Masking
Flavoring Agents|Flavouring Agent -> FLAVOURING_AGENT;
Computed Properties
Molecular Weight:172.26
XLogP3:1.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:6
Exact Mass:172.146329876
Monoisotopic Mass:172.146329876
Topological Polar Surface Area:37.3
Heavy Atom Count:12
Complexity:130
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Drug Function and Efficacy
Fragrance ingredient
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