Basic information
- CAS
5949-05-3- Standard SMILES
CC(C)=CCC[C@H](C)CC=O- InChIKey
NEHNMFOYXAPHSD-JTQLQIEISA-N- Molecular formula
- C10H18O
- Average molar mass
- 154.25 g/mol
- Monoisotopic mass
- 154.13576519
Names & identifiers
- Preferred name
- (S)-(-)-Citronellal
- IUPAC
- (3S)-3,7-dimethyloct-6-enal
- English name
- (-)-CITRONELLAL
- Molecular formula
- C10H18O
- Molecular weight
- 154.25
Names & synonyms
(S)-(-)-Citronellal(3S)-3,7-dimethyloct-6-enal(S)-3,7-Dimethyloct-6-enal(S)-citronellal(S)-3,7-Dimethyl-6-octenal(3S)-3,7-dimethyl-6-octenal(3S)-(-)-CitronellalDTXSID20444766-Octenal, 3,7-dimethyl-, (3S)-6-Octenal, 3,7-dimethyl-, (S)-CHEBI:368DTXCID0024476
Show more names
96.0%(GC)Citrnellal(-)-CitrnellalCITRONELLAL(L-)L(-)-Citronellal(-)-Citronellal >L(-)-Citronellal,97%7-dimethyl-(s)-6-octena
EINECS 227-707-9RefChem:407709227-707-9(-)-Citronellal5949-05-3(-) citronellal(S)-(-)-3,7-Dimethyl-6-octenal(S)-(-)-itronellal
Database identifiers
- CAS
5949-05-3- PubChem CID
- 443157
- DTXSID
DTXSID2044476- ChEMBL
CHEMBL2426622- ChEBI
CHEBI:368- EC Number
- 227-707-9
- Nikkaji
- J66.806K
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 132
Experimental & physicochemical properties
Kovats Retention Index1154
Physicochemical properties
- Boiling point
- 227.64 °C · 227.64°C (estimate)
- Density
- 0.851 g/mL · 0.851 g/mL at 20 °C (lit.)
- refractive index
- 20 · n20/D 1.447
- Flash point
- 168 °F · 168 °F
- storage temp.
- Hygroscopic, Refrigerator, under inert atmosphere
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
- Odor
- 10 % · at 10.00 % in dipropylene glycol. clean herbal citrus
- Odor Type
- citrus
- optical activity
- 20 · [α]20/D 15°, neat
- BRN
- 1720790 · 1720790
- InChI
- 1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (72.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (99.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (27.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (71.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 143 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: 6-Octenal, 3,7-dimethyl-, (S)-
Status: Active Update: 16-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/21698
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Skin Sens. 1 (72.7%)；Eye Irrit. 2 (99.3%)；STOT SE 3 (27.3%)；Aquatic Chronic 2 (71.3%)
Regulatory information
Regulatory Information
Chemical: 6-Octenal, 3,7-dimethyl-, (S)-
Status: Active Update: 16-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/21698
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information6-Octenal, 3,7-dimethyl-, (3S)-: ACTIVE
Applications
Uses(S)-(-)-Citronellal may be used in the synthesis of bioactive compounds like (+)-hexahydrocannabinol, (S)-isopulegol, machaeriols A and B.
General Description(S)-(-)-Citronellal is a monoterpenoid compound mainly found in Corymbia citriodora and Cymbopogon nardus essential oils.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers71 total
梯希爱(上海)化成工业发展有限公司
Related reactions
13 records
Compound notes
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