(E/Z) geranyl isobutyrate | 2345-26-8

• 物质功能分类: 香精与香料 - 合成香料 - 羧酸及酯类香料
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: (E/Z) geranyl isobutyrate
• 英文别名: geranyl isobutanoate；geranyl isobutyrate；neryl isobutyrate；Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester；3,7-dimethylocta-2,6-dienyl 2-methylpropanoate
• CAS: 2345-26-8
• 化学式: C₁₄H₂₄O₂
• mdl: MFCD00151390
• 分子量: 224.343
• InChiKey: OGJYXQFXLSCKTP-UHFFFAOYSA-N

物化性质

• 沸点：
  305.75°C (rough estimate)
• 密度：
  0.8997
• LogP：
  5.38
• 物理描述：
  colourless liquid/sweet, rose odour
• 溶解度：
  practically insoluble in water
• 折光率：
  1.451-1.460

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  16
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.642
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2915600000
• 储存条件：
  室温且干燥

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 3,7-Dimethyl-2,6-Octadienyl Isobutyrate
CAS-No. : 2345-26-8

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C14H24O2
Molecular Weight : 224,34 g/mol

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Avoid
breathing dust.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
no data available
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Dermal: no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
no data available

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

毒性

可安全用于食品（FDA，§172.515，2000）。

使用限量 (FEMA, mg/kg)

• 胶冻和布丁：0.6
• 冷饮：0.8
• 软饮料：1.0
• 焙烤食品：4.9
• 糖果：5.0
• 胶姆糖：15

食品添加剂最大允许使用量及最大允许残留量标准

添加剂中文名称	允许使用该种添加剂的食品中文名称	添加剂功能	最大允许使用量（g/kg）	最大允许残留量（g/kg）
异丁酸香叶酯	食品	食品用香料	用于配制香精的各香料成分不得超过在GB 2760中的最大允许使用量和最大允许残留量

化学性质

异丁酸香叶酯是一种无色至淡黄色液体，具有淡的玫瑰香气和甜的杏子味道。它不溶于水，但可溶于大多数有机溶剂。天然存在于啤酒花和缬草油中。

用途

根据GB 2760—1996的规定，异丁酸香叶酯允许用于食品用香料。

生产方法

由香叶醇和乙酰化异丁醛在含有乙酸钠的甲苯中共热后蒸馏除去乙酸而成。

反应信息

• 作为产物：
  描述：

  异丁酸酐 、 3,7-二甲基-2,6-辛二烯-1-醇 在 pseudomonas fluorescens lipase 作用下， 以 正己烷 为溶剂， 反应 3.5h， 生成 (E/Z) geranyl isobutyrate
  参考文献：
  名称：

  Lipase-catalyzed Separation of Geometrical Isomers: Geraniol–Nerol

  摘要：

  底物/脂肪酶比率以及缓冲介质的 pH 在香叶醇-橙花醇几何异构体混合物的分离中起着重要作用。根据结果​​，来自荧光假单胞菌 (PFL) 的固定化脂肪酶被发现在选择性酯交换反应中有效，而假单胞菌 (Pseudomonas sp.) 则有效。发现脂肪酶 (PSL) 可用于水解酯。

  DOI：

  10.1246/cl.2007.1110

文献信息

• BITTER TASTE MODIFIERS INCLUDING SUBSTITUTED 1-BENZYL-3-(1-(ISOXAZOL-4-YLMETHYL)-1H-PYRAZOL-4-YL)IMIDAZOLIDINE-2,4-DIONES AND COMPOSITIONS THEREOF
  申请人：SENOMYX, INC.

  公开号：US20160376263A1

  公开（公告）日：2016-12-29

  The present invention includes compounds and compositions known to modify the perception of bitter taste, and combinations of said compositions and compounds with additional compositions, compounds, and products. Exemplary compositions comprise one or more of the following: cooling agents; inactive drug ingredients; active pharmaceutical ingredients; food additives or foodstuffs; flavorants, or flavor enhancers; food or beverage products; bitter compounds; sweeteners; bitterants; sour flavorants; salty flavorants; umami flavorants; plant or animal products; compounds known to be used in pet care products; compounds known to be used in personal care products; compounds known to be used in home products; pharmaceutical preparations; topical preparations; cannabis-derived or cannabis-related products; compounds known to be used in oral care products; beverages; scents, perfumes, or odorants; compounds known to be used in consumer products; silicone compounds; abrasives; surfactants; warming agents; smoking articles; fats, oils, or emulsions; and/or probiotic bacteria or supplements.

  本发明涵盖已知用于改变苦味感知的化合物和组合物，以及所述组合物和化合物与额外的组合物、化合物和产品的组合。示例组合物包括以下一种或多种：冷却剂；无活性药物成分；活性药用成分；食品添加剂或食品；调味剂或调味增强剂；食品或饮料产品；苦味化合物；甜味剂；苦味剂；酸味调味剂；咸味调味剂；鲜味调味剂；植物或动物产品；已知用于宠物护理产品中的化合物；已知用于个人护理产品中的化合物；已知用于家用产品中的化合物；制药制剂；局部制剂；大麻衍生或与大麻相关的产品；已知用于口腔护理产品中的化合物；饮料；香味、香水或除臭剂；已知用于消费品中的化合物；硅化合物；磨料；表面活性剂；发热剂；吸烟物品；脂肪、油脂或乳化剂；和/或益生菌或补充剂。
• [EN] DEGRADATION ACCELERATOR FOR POLYMERS AND POLYMER ARTICLE COMPRISING IT<br/>[FR] ACCÉLÉRATEUR DE DÉGRADATION POUR DES POLYMÈRES ET ARTICLE POLYMÈRE LE COMPRENANT
  申请人：CIBA HOLDING INC

  公开号：WO2009016083A1

  公开（公告）日：2009-02-05

  Disclosed are a method for improving the degradation of natural and/or synthetic polymers or a polymer article made from such polymer(s) by light and/or heat and/or humidity, comprising the incorporation of a compound of formula (I) into said natural and/or synthetic polymers: Formula (I); wherein m is 1 or 2, n is 1 to 100, X is selected from certain benzophenone-derived moieties and R, R1; R2 are each selected from list of certain residues; novel compounds of said formula (I) and polymeric articles of improved degradability in the presence of light and/or heat and/or humidity being made of a composition comprising: A) a natural and/or a synthetic polymer and B) a degradation accelerator being a compound of said formula (I).

  公开了一种改善天然和/或合成聚合物或由这些聚合物制成的聚合物制品在光线和/或热量和/或湿度作用下降解的方法，包括将式(I)的化合物并入所述天然和/或合成聚合物中：式(I)；其中m为1或2，n为1至100，X从特定苯基酮衍生物中选择，R，R1，R2分别从特定残基列表中选择；所述式(I)的新化合物和在存在光线和/或热量和/或湿度时具有改善降解性能的聚合物制品由包括以下成分的组合物制成：A) 天然和/或合成聚合物和B) 一种降解加速剂，该加速剂是所述式(I)的化合物。
• Additive Mixtures for Agricultural Articles
  申请人：Gardi Stefano

  公开号：US20090076206A1

  公开（公告）日：2009-03-19

  An agricultural article made of a composition containing (a) an organic polymer, and (b) an additive mixture comprising the components (b-0) a photosensitizer, (b-I) an organic salt of a transition metal, and optionally (b-II) an inorganic peroxide or inorganic superoxide.

  一篇农业文章，由含有（a）有机聚合物和（b）添加剂混合物的组成物制成，包括组分（b-0）光敏剂，（b-I）过渡金属的有机盐，以及可选的（b-II）无机过氧化物或无机超氧化物。
• ADDITIVE MIXTURES FOR AGRICULTURAL ARTICLES
  申请人：GARDI STEFANO

  公开号：US20110015295A1

  公开（公告）日：2011-01-20

  Disclosed are 2,6-bis[octadecyloxy]anthraquinone, 1-(4,6-bis[dibutylamino]-[1,3,5]-triazin-2-ylamino)-anthraquinone, 2-(4,6-bis[dibutylamino]-[1,3,5]-triazin-2-ylaminoyanthraquinone, 2,6-bis[4,6-bis[dibutylamino]-[1,3,5]-triazin-2-yloxy]-anthraquinone, 2-(2-ethyl-hexyloxy)-1-octadecyloxy-anthraquinone, 1,2-bis[octadecyloxy]anthraquinone, 1,2-bis[2-ethyl-hexyloxy]anthraquinone, 1,2-bis[octyloxy]anthraquinone, 1,5-bis[2-ethyl-hexyloxy]anthraquinone, 9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid dodecylamide, 2,6-bis[stearoyloxy]anthraquinone and bis[9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid]-1′,12′-dodecandiyldiamide. The anthraquinones are suitable additives for thermoplastic polymers or waxes and act as photosensitizers towards their degradation.

  揭示了2,6-双[辛基氧基]蒽醌，1-(4,6-双[二丁基氨基]-[1,3,5]-三嗪-2-基氨基)-蒽醌，2-(4,6-双[二丁基氨基]-[1,3,5]-三嗪-2-基氨氧基)蒽醌，2,6-双[4,6-双[二丁基氨基]-[1,3,5]-三嗪-2-基氧基]-蒽醌，2-(2-乙基-己氧基)-1-辛基氧基蒽醌，1,2-双[辛基氧基]蒽醌，1,2-双[2-乙基-己氧基]蒽醌，1,2-双[辛氧基]蒽醌，1,5-双[2-乙基-己氧基]蒽醌，9,10-二氧-9,10-二氢蒽-2-磺酸十二胺，2,6-双[硬脂酰氧基]蒽醌和双[9,10-二氧-9,10-二氢蒽-2-磺酸]-1′,12′-十二烷二胺。这些蒽醌是适用于热塑性聚合物或蜡的添加剂，并作为光敏剂促进它们的降解。
• Flavour and fragrance compositions
  申请人：Givaudan SA

  公开号：EP1264547A1

  公开（公告）日：2002-12-11

  Flavour and fragrance compositions comprising 1-mercapto-1-arylalkanes or derivatives thereof.

  包含1-巯基-1-芳基烷烃或其衍生物的香料和香精组合物。