Basic information
- CAS
108-84-9- Standard SMILES
CC(=O)OC(C)CC(C)C- InChIKey
CPIVYSAVIPTCCX-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Names & identifiers
- Preferred name
- 4-Methyl-2-pentyl acetate
- IUPAC
- 4-methylpentan-2-yl acetate
- English name
- 1,3-Dimethylbutyl acetate
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
1,3-Dimethylbutyl acetate4-METHYL-2-PENTYL ACETATE108-84-9Methylamyl acetateMethylisoamyl acetate4-Methyl-2-amyl acetatesec-Hexyl acetate1,3-Dimethylbutyl ethanoateMethyl amyl acetateMethylisobutylcarbinol acetateMethylisobutylcarbinyl acetate2-Pentanol, 4-methyl-, acetate
Show more names
sec-hexyl1,3-dimethylbutylmethylisoamylacetatesecondaryhexylacetate1,3-Dimethylbutylacetat
4-Methyl-2-pentanol, acetateNSC 5674-Methyl-2-pentanol acetateAcetic acid, 1,3-dimethylbutyl esterHSDB 1155IP9ZB28RWN2-Pentanol, 4-methyl-, 2-acetateEINECS 203-621-7
Database identifiers
- CAS
108-84-9- PubChem CID
- 7959
- DTXSID
DTXSID6051562- UNII
- IP9ZB28RWN
- EC Number
- 203-621-7
- Nikkaji
- J48.640J
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 108
Physicochemical properties
- Melting point
- -80.9 °C · -80.9°C (estimate)
- Boiling point
- 144 °C · 144°C
- Density
- 0 · 0,86 g/cm3
- vapor pressure
- 4 · 4 (NIOSH, 1997)
- refractive index
- 1.4 · 1.4000-1.4020
- Flash point
- 45 °C · 45°C
- solubility
- Soluble in alcohol and ether (Weast, 1986).
- form
- Clear liquid
- Specific Gravity
- 0.86 · 0.86
- color
- Colorless liquid with a fruity odor
- Odor
- Fruity; mild, pleasant; mild and nonresidual.
- Odor Type
- fruity
- Water Solubility
- 0.008 wt · 0.008 wt % at 20 °C (NIOSH, 1997)
- Henry's Law Constant
- (x 10-3 atmm3/mol): 9.5 at 20 °C (approximate - calculated from water solubility and vapor pressure)
- Exposure limits
- 20 ppm; · ACGIH:TLV-TWA 20 ppm; TLV-STEL 50 ppmOSHA:PEL-TWA 50 ppm (300 mg/m3)NIOSH:REL-TWA 50 ppm
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 2.511 · 2.511 (est)
- CAS DataBase Reference
- 108 · 108-84-9(CAS DataBase Reference)
- FDA UNII
- 9 ZB28RWN · IP9ZB28RWN
- EPA Substance Registry System
- 4 · 4-Methyl-2-pentanol, acetate (108-84-9)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315+H320-H335-H336-H226
- Precautionary statements
- 501 · P501-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P304+P340+P312-P403+P233-P403+P235-P405
- Hazard Codes
- Xi
- Risk Statements
- 10 · 10-36/37/38
- Safety Statements
- 16 · 16-36/37/39
- OEB
- A
- OEL
- 50 ppm · TWA: 50 ppm (300 mg/m3)
- RIDADR
- 1233 · UN 1233
- RTECS
- 7525000 · SA7525000
- TSCA
- TSCA listed
- HS Code
- 2915.39 · 2915.39.9000
- HazardClass
- 3 · 3
- PackingGroup
- III
- Hazardous Substances Data
- 108 · 108-84-9(Hazardous Substances Data)
- Toxicity
- 50 for · Acute oral LD50 for rats 6,160 mg/kg (quoted, RTECS, 1985).
- IDLA
- 500 ppm · 500 ppm
Safety & regulation
Safety data
- OEB
- A
- OEL
- TWA: 50 ppm (300 mg/m3)
- IDLA
- 500 ppm
- tsca
- TSCA listed
- rtecs
- SA7525000
- ridadr
- UN 1233
- hs_code
- 2915.39.9000
- Toxicity
- Acute oral LD50 for rats 6,160 mg/kg (quoted, RTECS, 1985).
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 16-36/37/39
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H315+H320-H335-H336-H226
- Precautionary statements
- P501-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P304+P340+P312-P403+P233-P403+P235-P405
- Hazardous Substances Data
- 108-84-9(Hazardous Substances Data)
Chemistry & industry
Applications
Descriptionsec-Hexyl acetate is a colorless liquid with amild, pleasant,fruity odor. Molecular weight= 144.24;Specific gravity (H2O:1) = 0.86; Boiling point= 147.2℃;FreezingMelting point= -63.88C; Relative vapor density(air= 1) = 5.0;V aporpressure = 3 mmHg:Flashpoint = 45℃; Autoignition temperature = 266℃. Explosivelimits: LEL= 0.9%; UEL = 5.7%. Hazard Identification(based onNFPA-704MRating System): Health 1,Flammability 2, Reactivity 0. Insoluble in water.
UsesSolvent for nitrocellulose and other lacquers.
UsesLacquer industry; fragrances; flavor compositions
General DescriptionA clear colorless liquid. Flash point 95°F. Less dense than water and insoluble in water. Vapors heavier than air.
Preparation methods
Preparationby direct esterification of Methyl-iso-butylcarbinol with Acetic acid or Acetic anhydride.
Upstream & downstream products
Upstream raw materials
Suppliers33 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
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Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
Aladdin Scientific[email protected]
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南通合润生物科技有限公司18362409333 · [email protected]
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厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
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海蔚化学86-21-51086038 · [email protected]
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DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
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Related reactions
3 records
Compound notes
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