Basic information
- CAS
111-79-5- Standard SMILES
CCCCCCC=CC(=O)OC- InChIKey
ZWNPUELCBZVMDA-UHFFFAOYSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Names & identifiers
- Preferred name
- Nonenoic acid, methyl ester
- IUPAC
- methyl non-2-enoate
- English name
- Methyl trans-2-nonenoate
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
Nonenoic acid, methyl esterMETHYL-2-NONENOATEMethyl nonenoateNCIOpen2_0008202-nonenoic acid methyl esterSCHEMBL874683SCHEMBL16288895AKOS028109957DB-041005NS00079155NEOFOLIONEBEAUVERTATE
Show more names
METHYL 2-NONENOATEFEMA 2725Nsc76416AI3-02449methylnon-2Wln: 7U1vo1Methyl 2-nonemelon nonenoate
Database identifiers
- CAS
111-79-5、37822-76-7- PubChem CID
- 8136
- DTXSID
DTXSID8047638- EC Number
- 253-677-1
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 139
Physicochemical properties
- Melting point
- -89.9 °C · -89.9°C (estimate)
- Boiling point
- 115 °C21 · 115 °C21 mm Hg(lit.)
- Density
- 0.895 g/mL · 0.895 g/mL at 25 °C(lit.)
- vapor pressure
- 13.33 hPa · 13.33hPa at 95.84℃
- refractive index
- 20 · n20/D 1.444(lit.)
- FEMA
- 2725 · 2725 | METHYL 2-NONENOATE
- FLAVIS Number
- 9.234 · 09.234 | Methyl non-2-enoate
- Flash point
- 196 °F · 196 °F
- storage temp.
- Sealed in dry,Room Temperature
- Odor
- 100 % · at 100.00 %. sweet green waxy violet pear fruity melon vegetable
- Appearance
- Colorless to light green Liquid
- Odor Type
- green
- Water Solubility
- 52.1 mg/L · 52.1mg/L at 25℃
- JECFA Number
- 1813 · 1813
- Cosmetics Ingredients Functions
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Nonenoic acid, methyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RA9470000
- ridadr
- UN 3082 9/PG 3
- Toxicity
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975)
- risk_code
- 36/38-51/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi,N
- safety_code
- 26-61
- hazard_class
- 9
- Hazard statements
- H315-H319-H411
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Precautionary statements
- P273-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationNonenoic acid, methyl ester: INACTIVE
Applications
DescriptionMethyl 2-nonenoate has a characteristic violet-like odor. May be obtained in quantitative yields by treating methyl P-chlorocaproate with sodium acetate, or by dehydrogenating the corresponding saturated ester.
OccurrenceMethyl trans-2-nonenoate has apparently not been reported to occur in nature.
UsesPerfumes.
Preparation methods
PreparationObtained in quantitative yields by treating methyl β-chlorocaproate with sodium acetate, or by dehydrogenating the corresponding saturated ester.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
巨野众悦香料有限公司0530-8599699 13701896116 · [email protected]
Related reactions
3 records
Compound notes
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