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Basic information
- CAS
141-16-2- Standard SMILES
CCCC(=O)OCCC(C)CCC=C(C)C- InChIKey
XQPZQXTWYZAXAK-UHFFFAOYSA-N- Molecular formula
- C14H26O2
- Average molar mass
- 226.36 g/mol
- Monoisotopic mass
- 226.19328007
Names & identifiers
- Preferred name
- Citronellyl butyrate
- IUPAC
- 3,7-Dimethyloct-6-en-1-yl butanoate
- English name
- CITRONELLYL BUTYRATE
- Molecular formula
- C14H26O2
- Molecular weight
- 226.35
Names & synonyms
FEMA 2312NSC 46147RHODINYL BUTYRATECitronellylbutyratCITRONELLYL BUTYRATECitronellol butyrateCitronellyl butanoateAcid ester leMongrassCitronellyl n-butyrateNaturalrhodinol,butylated
Database identifiers
- CAS
141-16-2- PubChem CID
- 8835
- DTXSID
DTXSID5047405- ChEMBL
CHEMBL3185221- ChEBI
CHEBI:171871- UNII
- IY68QPD54V
- EC Number
- 205-463-4
- Nikkaji
- J47.247F
Properties
Physicochemical properties
- Melting point
- -22.4 °C · -22.4°C (estimate)
- Boiling point
- 245 °C · 245 °C(lit.)
- Density
- 0.873 g/mL · 0.873 g/mL at 25 °C(lit.)
- vapor pressure
- 10 Pa · 10Pa at 25℃
- FEMA
- 2312 · 2312 | CITRONELLYL BUTYRATE
- refractive index
- 20 · n20/D 1.445(lit.)
- FLAVIS Number
- 9.049 · 09.049 | Citronellyl butyrate
- Flash point
- 230 °F · >230 °F
- Odor
- 100 % · at 100.00 %. sweet fruity floral tropical green geranium waxy
- Odor Type
- floral
- Water Solubility
- 1.63 mg/L · 1.63mg/L at 20℃
- JECFA Number
- 65 · 65
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 6.2 at · 6.2 at 25℃
- CAS DataBase Reference
- 141 · 141-16-2(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- CITRONELLYL BUTYRATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 68 QPD54V · IY68QPD54V
- EPA Substance Registry System
- 3 · 3,7-Dimethyl-6-octenyl butyrate (141-16-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RH3430000
- Toxicity
- Both the oral LD50 value in rats and the dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1972).
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
OccurrenceReported in Ceylon citronella oil, orange juice, tomato, passion fruit and juice.
UsesCitronellyl butyrate is used in flavor compositions for imitation Apple, Banana, Cola, Honey, Pineapple, Plum, Prune, and in Rose and various floral types of flavor bases.
Preparation methods
PreparationBy direct esterification of citronellol with butyric acid under azeotropic conditions or by treatment with butyric anhydride (Gildemeister & Hoffman, 1966).
Upstream & downstream products
Upstream raw materials
Suppliers41 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
Hebei baicao biology science and technology co., ltd+86-19131911055 17824879454 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
清宁生物（江苏博泉生物科技有限公司）
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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