EXO-(1R)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ACETATE
isobornyl acetate
CAS: 125-12-2
Molecular Formula: C12H20O2
EXO-(1R)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ACETATE - Names and Identifiers
| Name | isobornyl acetate |
| Synonyms | FEMA 2160 Pichtosine Isomethyl lonone isobornyl acetate ISO-BORNEOL ACETATE D,L-ISOBORNYL ACETATE Acetic acid isobornyl ester exo-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate (2R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate EXO-(1R)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ACETATE (1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate (1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate |
| CAS | 125-12-2 |
| EINECS | 204-727-6 |
| InChI | InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1 |
| InChIKey | XWIGWPJZNFZLBG-UHFFFAOYSA-N |
EXO-(1R)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ACETATE - Physico-chemical Properties
| Molecular Formula | C12H20O2 |
| Molar Mass | 196.29 |
| Density | 0.983 g/mL at 25 °C (lit.) |
| Melting Point | 29°C |
| Boling Point | 229-233 °C (lit.) |
| Flash Point | 190°F |
| JECFA Number | 1388 |
| Water Solubility | Not miscible or difficult to mix with water. |
| Solubility | 0.16g/l |
| Vapor Presure | 0.13 hPa (20 °C) |
| Appearance | Oil |
| Specific Gravity | 0.98 |
| Color | Colourless |
| BRN | 3197572 |
| Storage Condition | Store below +30°C. |
| Stability | Stable. Flammable. Incompatible with strong oxidizing agents. |
| Refractive Index | n20/D 1.4635(lit.) |
| Physical and Chemical Properties | Colorless crystalline powder. Has a Rosin camphor odor. |
| Use | Used in the fragrance industry and also as a raw material for the synthesis of camphor |
EXO-(1R)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ACETATE - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | R36/37/38 - Irritating to eyes, respiratory system and skin. R38 - Irritating to the skin |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S24/25 - Avoid contact with skin and eyes. |
| WGK Germany | 1 |
| RTECS | NP7350000 |
| TSCA | Yes |
| HS Code | 29153900 |
| Toxicity | LD50 orally in Rabbit: > 10000 mg/kg LD50 dermal Rabbit > 20000 mg/kg |
EXO-(1R)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ACETATE - Upstream Downstream Industry
| Raw Materials | Acetic acid Metatitanic acid Oil of turpentine |
EXO-(1R)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ACETATE - Reference Information
| FEMA | 2160 | ISOBORNYL ACETATE |
| LogP | 3.86 |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Introduction | isobornyl acetate is colorless crystalline powder with rosin camphor odor. |
| preparation | isobornyl acetate can be obtained from the addition of one molecule of acetic acid and simultaneous molecular rearrangement of camphene catalyzed by ENE sulfuric acid. |
| assay | was determined by method one in the ester determination method (OT-18). The amount of the sample was 1G. The equivalence factor (e) in the calculation is taken as 98.15. Or according to Gas chromatography (GT-10-4) using non-polar column method. |
| toxicity | GRAS(FEMA). |
| usage limit | FEMA(mg/kg): Soft drink 9.6; Cold drink 12; Candy 3.9; Baked goods 9.5; pudding 70. Moderate limits (FDA § 172.515,2000). |
| Use | for the fragrance industry, also used as a raw material for the synthesis of camphor GB 2760-96 is specified as a permitted flavor. Mainly used for berries and a variety of fruit-type flavor (minimal amount). spices. Commonly used as daily chemicals, such as soap, powder, toilet water, air spray, etc. flavoring agent. |
| production method | reaction of camphor with glacial acetic acid in the presence of sulfuric acid; Or, glacial acetic acid is obtained by heating to 40-50 °c in the presence of a small amount of sulfuric acid. In industry, turpentine is generally used as a raw material. First, it is fractionated, and the fraction with boiling range of 156-161 ℃ (mainly α-pinene) is isomerized to form pinene, which is then reacted with glacial acetic acid to form isobornyl acetate, the product was obtained by washing with water and rectification. Industrial products contain isobornyl acetate ≥ 97%. The free acid contains less than 0.1% isobornyl acetate. Consumption of 98.5% glacial acetic acid and 1070kg turpentine per ton of product. obtained by co-heating (50~60 ° C.) of Carene, glacial acetic acid and sulfuric acid, separating with water and rectification. Acetylated from isobornyl alcohol. |
| autoignition temperature | 440°C DIN 51794 |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 19:05:07
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Raw Materials for EXO-(1R)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-YL ACETATE