3,6-Octadienal, 3,7-dimethyl-
Basic information
- CAS
1754-00-3- Standard SMILES
CC(C)=CCC=C(C)CC=O- InChIKey
OJLMARCQPSGYNE-UHFFFAOYSA-N- Molecular formula
- C10H16O
- Average molar mass
- 152.23 g/mol
- Monoisotopic mass
- 152.12011513
Overview
3,7-dimethyl-3,6-octadienal has been reported in Artemisia annua with data available.
Names & identifiers
- Preferred name
- 3,6-Octadienal, 3,7-dimethyl-
- IUPAC
- 3,7-dimethylocta-3,6-dienal
- English name
- 3,7-dimethyl-3,6-octadienal
- Molecular formula
- C10H16O
- Molecular weight
- 152.23
Names & synonyms
3,7-dimethylocta-3,6-dienal3,7-Dimethyl-3,6-octadienal55722-59-3EINECS 259-777-1DTXSID5069045RefChem:487635DTXCID3041956259-777-13,6-Octadienal, 3,7-dimethyl-SCHEMBL228319OJLMARCQPSGYNE-UHFFFAOYSA-NDB-240813
Show more names
Isocitral
NS00087337
Database identifiers
- CAS
1754-00-3、55722-59-3- PubChem CID
- 108355
- DTXSID
DTXSID5069045- EC Number
- 259-777-1
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 171
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3,7-Dimethyl-3,6-octadienal) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 220.2 · 220.2±9.0 °C(Predicted)
- Density
- 0.856 · 0.856±0.06 g/cm3(Predicted)
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 2.867 · 2.867 (est)
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 3 · 3,6-Octadienal, 3,7-dimethyl- (55722-59-3)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (12.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 105 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 3,6-Octadienal, 3,7-dimethyl-
Other Safety InformationIMAP assessments - 3,6-Octadienal, 3,7-dimethyl-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (12.4%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Uses & manufacturing
IFRA Fragrance Standards
3,7-Dimethyl-3,6-octadienal
3,6-Octadienal, 3,7-dimethyl-; 3,7-Dimethylocta-3,6-dienal; (E)-3,7-Dimethyl-3,6-octadienal; (Z)-3,7-Dimethyl-3,6-octadienal; Isocitral (Commercial name); Isogeranial (Commercial name); Isoneral (Commercial name)
IFRA_STD_205.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Household ProductsInformation on 1 consumer products that contain 3,7-Dimethyl-3,6-Octadienal in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information3,6-Octadienal, 3,7-dimethyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.54 [Products applied to the lips]
0.16 [Products applied to the axillae]
0.03 [Products applied to the face/body using fingertips]
3 [Products related to fine fragrances]
0.76 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.12 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Suppliers
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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