Basic information
- CAS
663958-46-1- Standard SMILES
COC(=O)c1ccccc1N=CCC(C)CCCC(C)(C)O- InChIKey
BFBPISPWJZMWJN-UHFFFAOYSA-N- Molecular formula
- C18H27NO3
- Average molar mass
- 305.4 g/mol
- Monoisotopic mass
- 305.19909372
Overview
Aurantiol has been reported in Citrus reticulata and Citrus deliciosa with data available.
Names & identifiers
- Preferred name
- Aurantiol
- IUPAC
- methyl 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]benzoate
- English name
- AURANTIOL
- Molecular formula
- C18H27NO3
- Molecular weight
- 305.41
Names & synonyms
Show more names
Database identifiers
- CAS
663958-46-1、89-43-0- PubChem CID
- 98118
- DTXSID
DTXSID0044579- UNII
- 495739WRQE
- EC Number
- 201-908-1
- Nikkaji
- J60.365A
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 365
Experimental & physicochemical properties
Physicochemical properties
- Boiling point
- 445.7 · 445.7±45.0 °C(Predicted)
- Density
- 1.01 · 1.01±0.1 g/cm3(Predicted)
- Flash point
- 97 ℃ · 97℃
- solubility
- Almost insoluble in water, soluble in alcohol and oils, poorly soluble in Propylene glycol.
- form
- Intensely yellow, viscous to very viscous liquid
- pka
- 15.31 · 15.31±0.29(Predicted)
- Odor
- 50 % · at 50.00 % in dipropylene glycol. floral lily orange blossom sweet
- Odor Type
- floral
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 5.417 · 5.417 (est)
- EWG's Food Scores
- 4 · 4-7
- FDA UNII
- 495739 WRQE · 495739WRQE
- EPA Substance Registry System
- 2 · Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester (89-43-0)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
- TSCA
- TSCA listed
- Toxicity
- 50 value · The acute oral LD50 value in rats was reported as > 5 g/kg (Moreno, 1973). The acute dermal LD50 value in rabbits was reported as > 2 g/kg (Moreno, 1973).
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 19.3% (310 of 1606) of reports.
Warning
H317 (80.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1606 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-,methyl ester
Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- tsca
- TSCA listed
- Toxicity
- The acute oral LD50 value in rats was reported as > 5 g/kg (Moreno, 1973). The acute dermal LD50 value in rabbits was reported as > 2 g/kg (Moreno, 1973).
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester: ACTIVE
Applications
OccurrenceHas apparently not been reported to occur in nature.
Useshydroxycitronellal is used to mask odor.
UsesPerfumery (fixative, muguet odor), flavoring, soap and cosmetic fragrances.
Preparation methods
PreparationBy hydration of citronellal (Bedoukian, 1967).
Upstream & downstream products
Upstream raw materials
Suppliers43 total
Related reactions
No reaction records under the current filter.
Compound notes
Loading…