CAS 3613-30-7 7-Methoxy-3,7-dimethyloctanal (HCID 19223)

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Basic information

CAS: 3613-30-7
Standard SMILES: COC(C)(C)CCCC(C)CC=O
InChIKey: IDWULKZGRNHZNR-UHFFFAOYSA-N
Molecular formula: C11H22O2
Average molar mass: 186.295 g/mol
Monoisotopic mass: 186.16197994

Names & identifiers

Preferred name: 7-Methoxy-3,7-dimethyloctanal
IUPAC: 7-Methoxy-3,7-dimethyloctanal
English name: 7-Methoxy-3,7-dimethyloctanal
Molecular formula: C11H22O2
Molecular weight: 186.29

Names & synonyms

METHOXY CITRONELLALMethoxycitronellal 77-METHOXY-3,7-DIMETH7-METHOXY CITRONELLALmethoxydihydrocitronellal7-methoxy-3,7-dimethyl-octanahydroxycitronellalmethylether7-methoxy-3.7-dimethylactanal7-Methoxy-3,7-dimethyloctanalHydroxycitronellal methyl ether

Database identifiers

CAS: 3613-30-7
PubChem CID: 19223
DTXSID: DTXSID7038818
ChEMBL: CHEMBL3189093
UNII: 261VCL42SZ
EC Number: 222-784-5
Nikkaji: J8.182E

Properties

Physicochemical properties

Boiling point: 60 °C · 60 °C (0.4 mmHg)
Density: 0.87 · 0.87
refractive index: 1.4364 · 1.4364-1.4384
Flash point: 98 °C · 98 °C
solubility: Almost insoluble in water, soluble in alcohol and oils, fairly soluble in Propylene glycol.
form: slightly oily liquid
color: A colourless liquid.
Odor: 100 % · at 100.00 %. fresh melon floral lily sweet
Odor Type: floral
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3
InChIKey: IDWULKZGRNHZNR-UHFFFAOYSA-N
SMILES: O=CCC(C)CCCC(C)(C)OC
LogP: 2.365 · 2.365 (est)
FDA UNII: 261 VCL42SZ · 261VCL42SZ
EPA Substance Registry System: 7 · Octanal, 7-methoxy-3,7-dimethyl- (3613-30-7)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38

Safety & regulation

Safety data

wgk: WGK 2
tsca: TSCA listed
hs_code: 29124990
Toxicity: Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975). Quistad, Staiger & Schooley (1974) described methoxycitronellal as non-toxic to mammals, giving the LD50 in rats again as > 5 g/kg
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 2 items

OccurrenceHas apparently not been reported to occur in nature.

UsesIt is used in many types of floral fragrances, in floral bases, particularly recommended for Ylang-Ylang bases. It blends very well with the “rose” alcohols, with the Cinnamic derivatives and with the Eugenols, Benzylacetate and other common ingredients. It needs more fixation than Hydroxycitronellal which in itself is a fixative, but it also offers fresh-green, almost vegetable-green notes, not found in Hydroxycitronellal, and not found so pleasantly effective in Cyclamen aldehyde. Its softness makes it easy to use, hard to overdose.