CAS 141-12-8 Neryl acetate (HCID 1549025)

이름 및 식별자

우선 이름: Neryl acetate
IUPAC: [(2Z)-3,7-dimethylocta-2,6-dienyl] acetate
현지명: 네릴아세테이트
영어명: NERYL ACETATE
분자식: C12H20O2
분자량: 196.29

이름 및 동의어

Neryl acetate141-12-8Nerol acetatecis-Geranyl acetate(Z)-3,7-Dimethylocta-2,6-dien-1-yl acetateNeryl ethanoate[(2Z)-3,7-dimethylocta-2,6-dienyl] acetate(2Z)-3,7-dimethylocta-2,6-dien-1-yl acetateNSC-72031FEMA No. 27732,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-Neryl acetate (natural)

이름 더 보기

네릴아세테이트네릴 아세테이트FEMA 27732,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2Z)-FEMA 2733Acid nerylNeryl esterNerylacetat

UNII-OF82IJU18HOF82IJU18Hcis-3,7-Dimethyl-2,6-octadien-1-ol acetateEINECS 205-459-2BRN 17228142,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2Z)-AI3-358173,7-Dimethyl-2,6-octadienyl acetate, (Z)-

데이터베이스 식별자

CAS: 141-12-8
PubChem CID: 1549025
DTXSID: DTXSID2047068
ChEMBL: CHEMBL2268549
ChEBI: CHEBI:141210
UNII: OF82IJU18H
EC Number: 205-459-2
Nikkaji: J102.179F

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 6
무거운 원자 수: 14
형식 전하: 0
복잡도: 233

실험 및 물리화학적 성질

Density0.905-0.914

Solubility1 ml in 1 ml 95% alcohol (in ethanol)

Boiling Point134 °C (25 mm Hg)

Refractive Index1.458-1.464

Physical Description · 2건

Liquid

colourless to pale yellow liquid/sweet, floral odour

Kovats Retention Index · 3건

1342；1342；1340；1342；1340；1342；1342；1344；1344；1340；1342；1342；1334；1345；1345；1345；1340；1340；1341；1341

1359.8；1358；1367；1364；1366；1367；1365；1381；1365；1386；1379；1362；1364；1362；1362；1355；1357；1365；1362；1365

1737；1725；1724；1726；1725；1703；1722；1735；1719；1721；1717；1725；1690；1705；1680；1706；1706；1700；1723；1723

물리화학적 성질

녹는점: 25 °C · <25 °C
끓는 점: 134 °C25 · 134 °C25 mm Hg(lit.)
밀도: 0.91 g/mL · 0.91 g/mL at 25 °C(lit.)
증기압: 2.39 · 2.39-3.63Pa at 20℃
FEMA: 2773 · 2773 | NERYL ACETATE
굴절률: 20 · n20/D 1.460(lit.)
인화점: 210 °F · 210 °F
저장 조건: 2 · 2-8°C
물리적 상태: Liquid
색상: Colorless to Light yellow to Light orange
냄새: 100 %에서 · 100.00%에서. 꽃무늬 장미 비눗물 감귤류 이슬 배
냄새 유형: 꽃향기
생물학적 소스: synthetic
수용성: 34.51 · 34.51-773.28mg/L at 20℃
JECFA Number: 59 · 59
BRN: 1722814 · 1722814
주요 응용: 청소용품화장품향료 및 향음식 및 음료개인 위생 관리
화장품 원료 기능: 향수
InChI: 1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-
InChIKey: HIGQPQRQIQDZMP-FLIBITNWSA-N
SMILES: CC(=O)OC\C=C(\C)CC\C=C(/C)C
LogP: 2.76 · 2.76-3.98 at 30-37℃
EPA: Neryl acetate (141-12-8)

화학적 성질

Neryl acetate has a very sweet, floral, orange-blossom and rose-like odor. It has a flavor that is initially fresh and pungent, and then honey-like with a raspberry undertone

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 16.6% (298 of 1799) of reports.

Warning

H315 (77.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (77.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H412 (72.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P272, P273, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1799 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 298 of 1799 reports by companies.；There are 11 notifications provided by 1501 of 1799 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory Information · 5건

Chemical: 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-

Regulation (EC) No 1831/2003 (amended)

2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2Z)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2Z)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 11-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21334

2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (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 Irrit. 2 (77.8%)；Skin Sens. 1 (77.2%)；Aquatic Chronic 3 (72.7%)

독성 정보

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

규제 정보

Regulatory Information · 5건

Chemical: 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-

Regulation (EC) No 1831/2003 (amended)

2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2Z)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2Z)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 11-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21334

2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2Z)-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: RG5921000
독성: Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Levenstein, 1972).
HS 번호: 29153900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25-37/39-36-26
기존화학 물질: KE-11610
F 고인화성물질: 9-23
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

U.S. Production2023: 100,000 - <250,000 lb；2022: 250,000 - <400,000 lb；2021: 250,000 - <400,000 lb；2020: 100,000 - <250,000 lb

Consumer UsesFragrance

Industry UsesFragrance；Other

Household ProductsInformation on 14 consumer products that contain Neryl Acetate in the following categories is provided:；• Auto Products；• Commercial / Institutional；• Inside the Home

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2건

Other (requires additional information)；All Other Chemical Product and Preparation Manufacturing；Soap, Cleaning Compound, and Toilet Preparation Manufacturing

2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2Z)-: ACTIVE

응용 분야 · 3건

개요Neryl acetate has a very sweet, floral, orange-blossom and roselike odor. It is initially fresh and pungent, and then a honey-like flavor with a raspberry undertone. Neryl acetate may be prepared by esterification of nerol with acetic acid; also prepared from myrcene by hydrobromination and esterification.

출처Reported found in the essential oils of lemon, neroli, and petitgrain bigarade, in sweet and bitter orange, lemon, grapefruit, lime, black currants, grapes, celery, ginger, Mentha oils, nutmeg, thyme, hop oil, white wine, cocoa, tea, passion fruit, sweet marjoram, cardamom, lovage leaf, myrtle leaf and berry, buchu oil, lemon balm, clary sage, eucalyptus oil and mastic gum leaf oil

일반 설명cis-3,7-Dimethyl-2,6-octadien-1-yl acetate (Neryl acetate) is the major component of lavender volatile oils.

제조 방법

By esterification of nerol with acetic acid; also prepared from myrcene by hydrobromination and esterification.

상·하류 제품 정보

상류 원료

하류 제품

디하이드로미르센

공급사100 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

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