Basic information
- CAS
105-86-2- Standard SMILES
CC(C)=CCC/C(C)=C\COC=O- InChIKey
FQMZVFJYMPNUCT-XFFZJAGNSA-N- Molecular formula
- C11H18O2
- Average molar mass
- 182.26 g/mol
- Monoisotopic mass
- 182.13067982
Overview
neryl formate has been reported in Daphne odora, Elsholtzia ciliata, and other organisms with data available.
Names & identifiers
- Preferred name
- Neryl formate
- IUPAC
- [(2Z)-3,7-dimethylocta-2,6-dienyl] formate
- English name
- NERYL FORMATE
- Molecular formula
- C11H18O2
- Molecular weight
- 182.26
Names & synonyms
Neryl formate2142-94-1[(2Z)-3,7-dimethylocta-2,6-dienyl] formateFEMA No. 2776I0Z8J413XDDTXSID701014544cis-3,7-Dimethyl-2,6-octadien-1-ol formate((2Z)-3,7-DIMETHYLOCTA-2,6-DIENYL) FORMATERefChem:165525DTXCID601437117218-401-6Formic acid, neryl ester
Show more names
FEMA 2776NerylformiatNeryl fomateformicacid,nerylester3,7-Dimethyl-cis-2,6-octadienylmethanoate3,7-dimethyl-,formate,(z)-6-octadien-1-olcis-3,7-dimethyl-2,6-octadien-1-olformate[(2Z)-3,7-dimethylocta-2,7-dienyl] formate(Z)-2,6-Octadien-1-ol-3,7-dimethyl-formate
(Z)-3,7-Dimethyl-2,6-octadienyl formate(2Z)-3,7-dimethylocta-2,6-dien-1-yl formate2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, FORMATE, (Z)-2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (2Z)-(E)-geranyl formateNeryl methanoate(2E)-3,7-Dimethyl-2,6-octadienyl formateNeryl 2-methylpropanoate
Database identifiers
- CAS
105-86-2、2142-94-1- PubChem CID
- 5354882
- DTXSID
DTXSID701014544- UNII
- I0Z8J413XD
- EC Number
- 218-401-6
- Nikkaji
- J209.346D
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 198
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Neryl formate) -> IFRA transparency List
LogP3.250
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.916-0.917 (15 °C)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water
1ml in 10 ml 70% alcohol (in ethanol)
Boiling Point
113.00 to 114.00 °C. @ 15.00 mm Hg
215-225 °C
Refractive Index1.456-1.458
Physical Descriptioncolourless to pale yellow liquid/sweet, herbaceous, green, rose odour
Physicochemical properties
- Boiling point
- 255.67 °C · 255.67°C (rough estimate)
- Density
- 0.9769 · 0.9769 (rough estimate)
- refractive index
- 1.4918 · 1.4918 (estimate)
- FEMA
- 2776 · 2776 | NERYL FORMATE
- FLAVIS Number
- 9.212 · 09.212 | Neryl formate
- solubility
- Almost insoluble in water, soluble in alcohol and oils
- color
- A colourless liquid.
- Odor
- 100 % · at 100.00 %. green rose geranium herbal fruity tea
- Odor Type
- floral
- JECFA Number
- 55 · 55
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.71 · 3.71
- Substances Added to Food (formerly EAFUS)
- NERYL FORMATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 Z8J413XD · I0Z8J413XD
- EPA Substance Registry System
- 2 · 2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (2Z)- (2142-94-1)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 317 · H317-H400-H411
- Precautionary statements
- 273 · P273-P391-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
- TSCA
- TSCA listed
- Toxicity
- 50 value · Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975).
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 68.7% (79 of 115) of all reports.
Warning
H317 (31.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 115 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (Z)-
Regulation (EC) No 1831/2003 (amended)
2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (2Z)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Simple esters of geraniol and nerol: Human health tier II assessment
Hazard Classes and CategoriesSkin Sens. 1B (31.3%)
Safety data
- tsca
- TSCA listed
- Toxicity
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975).
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H317-H400-H411
- Precautionary statements
- P273-P391-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2,6-Octadien-1-ol, 3,7-dimethyl-, 1-formate, (2Z)-: ACTIVE
Applications
DescriptionNeryl formate has a sweet, herbaceous, green, penetrating odor suggestive of neroli and rose. It has a sweet, tart, and fruity flavor. Prepared by direct esterification of nerol; the pure ester tends to decompose readily.
OccurrenceReported found in kumquat peel oil and rose apple
UsesNeryl formate is used occasionally in perfume compositions for its delicately green-leafy floral effect, equally suitable for Rose and Violet. Clary Sage and Rose materials may create very attractive tearose notes. The ester is also used in flavour compositions, mainly in imitation Apricot, Peach, Apple, and Pineapple and in fruit and Citrus complexes at concentrations equal to 5 to 25 ppm in the finished product.
Preparation methods
PreparationBy direct esterification of nerol; the pure ester tends to decompose readily
Suppliers11 total
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
河南威梯希化工科技有限公司0371-63284658 18135795563 · [email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
武汉青衫合源生物科技有限公司027-18327024450 18327024450 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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