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Cinnamyl Alcohol

HCID 5315892
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
104-54-1
표준 SMILES
OC/C=C/c1ccccc1
InChIKey
OOCCDEMITAIZTP-QPJJXVBHSA-N
분자식
C9H10O
평균 분자량
134.17 g/mol
단동위원소 질량
134.07316494

개요

Cinnamyl alcohol is a primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified). It has a role as a plant metabolite.

이름 및 식별자

우선 이름
Cinnamyl Alcohol
IUPAC
(E)-3-phenylprop-2-en-1-ol
영어명
3-Phenyl-2-propen-1-ol
분자식
C9H10O
분자량
134.18

이름 및 동의어

cinnamyl alcohol104-54-1cinnamic alcohol3-PHENYL-2-PROPEN-1-OL(E)-3-phenylprop-2-en-1-ol(E)-cinnamyl alcoholStyryl carbinolStyrone3-Phenylallyl alcoholStyryl alcoholZimtalcohol(E)-3-Phenyl-2-propen-1-ol
이름 더 보기
Cinnamyl Alcohol >2-Propen-1-ol, 3-phenyl-, (2E)-C11667500 trans-Cinnamyl-alcohol(E)-3-Phenylprop-2-en-1-ol (Cinnamyl alcohol)
2-Propen-1-ol, 3-phenyl-StyrylcarbinolFEMA No. 2294Alkohol skoricovyNSC-8775SS8YOP444FNSC-623440CHEBI:33227

데이터베이스 식별자

CAS
104-54-1、4407-36-7
PubChem CID
5315892
DTXSID
DTXSID301314144
ChEMBL
CHEMBL324794
ChEBI
CHEBI:17177
UNII
SS8YOP444F
EC Number
203-212-3、689-359-8
Nikkaji
J106.769I、J9.304A

물성

구조 계산 물성보충 중

XLogP
1.9
극성 표면적
20.2 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
1
회전 가능 결합 수
2
무거운 원자 수
10
형식 전하
0
복잡도
101

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Aromatic Compounds
DrugsPharmaceuticals -> Listed in ZINC15
Cosmetics · 3건

Cosmetics ingredient -> Base; Flavor; Fragrance; Other (Specify)

Cosmetic ingredients (Cinnamyl Alcohol) -> CIR (Cosmetic Ingredient Review)

Masking

SpringerMaterials PropertiesOptical coefficient
Fragrances · 2건

Fragrance substance (Cinnamic alcohol) -> IFRA amendment 49

Fragrance Ingredient (Cinnamyl alcohol) -> IFRA transparency List

LogP · 2건

1.700

1.95

Odor · 2건

ODOR OF HYACINTH

PLEASANT, FLORAL ODOR

TasteBITTER TASTE
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.0397 @ 35 °C/35 °C

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 2033) of reports.

Warning

H302 (15.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2033 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

유해성 정보

Regulatory Information · 6건

Chemical: 2-Propen-1-ol, 3-phenyl-

Hazard Traits - Fragrance Allergen

Regulation (EC) No 1831/2003 (amended)

2-Propen-1-ol, 3-phenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Propen-1-ol, 3-phenyl- 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: 25-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/12023

Cinnamyl alcohol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2-Propen-1-ol, 3-phenyl-: Human health tier II assessment
Hazards Summary · 1건

Cinnamic alcohol was an allergen in 15 of 20 perfume-sensitive patients patch tested. [HSDB] An irritant; [MSDSonline] Positive patch tests reported in perfume industry and food handlers; One of the chemicals in the fragrance mix; [Kanerva, p. 1771] Included in list of established contact allergens in humans; [EC: Scientific Committee on Consumer Safety: Fragrance allergens in cosmetic products (2011)] Danger of skin sensitization; [MAK]

FDA Requirements121.1164

화학 및 산업

약리 정보

Metabolism/Metabolites · 3건

In general, esters containing an aromatic ring system are expected to be hydrolyzed in vivo. Cinnamyl alcohol is hydrolyzed to [DB14184].

ACIDIC & NEUTRAL URINARY METABOLITE OF CINNAMYL ALC WAS IDENTIFIED THROUGH A COMMON METABOLIC SCHEME.

Cinnamyl alcohol is a known human metabolite of beta-methylstyrene.

FDA Pharmacological Classification · 6건

SS8YOP444F

CINNAMYL ALCOHOL

Established Pharmacologic Class [EPC] - Standardized Chemical Allergen

Physiologic Effects [PE] - Increased Histamine Release

Physiologic Effects [PE] - Cell-mediated Immunity

Chemical Structure [CS] - Allergens

Absorption, Distribution and Excretion · 3건

Cinnamyl alcohol is 66% absorbed through the skin and shown to be rapidly absorbed from the gut.

Cinnamyl alcohol is metabolized and excreted primarily in the urine and, to a minor extent, in the feces. After oral or intraperitoneal administration to rats and mice, 76–77% of the dose of cinnamyl alcohol was recovered in the urine and feces within 24 h.

CINNAMYL ALC IS EXCRETED UNCHANGED IN NEUTRAL EXTRACT WHEN GIVEN TO RATS.

Cellular LocationsCytoplasm

용도 및 제조

Uses · 4건

CIR ingredient: Cinnamyl Alcohol

Used as a fragrance, flavoring agent, deodorant, and chemical intermediate (chemical resistant coatings, photosensitive polymers, and lithographic plates); [HSDB]

AS DEODORANT IN 12.5% SOLN IN GLYCEROL

FRAGRANCE, EG, FOR COLOGNES, SOAPS, AND LOTIONS; FIXATIVE FOR PERFUME BLENDS; IN MFR OF CHEM RESISTANT COATINGS; FLAVORING AGENT FOR FOOD (EG, CANDY, GUM, BEVERAGES); CHEM INTERMEDIATE FOR CINNAMYL ESTERS USED IN PERFUMERY; IN MFG OF PHOTOSENSITIVE POLYMERS & LITHOGRAPHIC PLATES

U.S. Exports · 2건

관련 반응

13건
반응 기록 만들기
HRID 46570 반응식
HRID 46570생성물로uspto-grants-1979_11
HRID 479263 반응식
HRID 479263반응물로uspto-grants-2003_11
HRID 661840 반응식
HRID 661840반응물로uspto-grants-2011_12
HRID 843374 반응식
HRID 843374반응물로uspto-grants-2002_04
HRID 1355948 반응식
HRID 1355948반응물로uspto-grants-2003_07
HRID 1355950 반응식
HRID 1355950반응물로uspto-grants-2003_07
HRID 1421359 반응식
HRID 1421359생성물로uspto-grants-2000_06
HRID 1439169 반응식
HRID 1439169반응물로uspto-grants-1977_11
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화합물 노트

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더보기
새 노트새 반응견적 요청하기
Flavoring Agents
EU Flavoring substances
Color/Form · 3건

NEEDLES OR CRYSTAL MASS

WHITE TO YELLOWISH SOLID

WHITE NEEDLES FROM PETROLEUM ETHER

물리화학적 성질

녹는점
34 °C · 34°C
끓는 점
250 °C · 250°C(lit.)
밀도
1.044 · 1.0440
굴절률
1.5819 · 1.5819
저장 조건
Sealed in dry,Room Temperature
수용성
물에 거의 녹지 않음
용해도
Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
물리적 상태
powder to lump to clear liquid
산도 계수 (pKa)
14.61 · 14.61±0.10(Predicted)
색상
White or Colorless to Light yellow
냄새
100 %에서 · 100.00%에서. 달콤한 발삼 히아신스 매콤한 녹색 가루 계피
냄새 유형
발사믹
Merck
14 · 14,2302
InChI
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
InChIKey
OOCCDEMITAIZTP-QPJJXVBHSA-N
SMILES
C(O)/C=C/C1=CC=CC=C1
LogP
1.7 · 1.700
Hazard Classes and Categories · 3건

Acute Tox. 4 (15.5%)

Acute Tox. 4 (100%)

Skin sensitisation - category 1

독성 정보

Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Human Toxicity ExcerptsPATCH TESTS TO SEVERAL SCREENING SETS OF FRAGRANCE MATERIALS WERE PERFORMED ON 20 PERFUME-SENSITIVE PT. MOST COMMON ALLERGEN WAS CINNAMIC ALC (15 OF 20 PT).

규제 정보

FDA Requirements121.1164

안전 데이터

rtecs
GE2200000
HS 번호
2906.29.6000

(1977) No Data

(1979) No Data

U.S. Imports · 2건

(1977) 6.74X10+5 GRAMS (PRINCPL CUSTMS DISTS)

(1979) 5.00X10+5 GRAMS (PRINCPL CUSTMS DISTS)

U.S. Production · 3건

2023: <75,000 lb

(1974) 6.81X10+7 G-CONSUMPTION IN FRAGRANCES

(1979) PROBABLY GREATER THAN 9.08X10+5 GRAMS

Industry UsesFixing agent (mordant)
IFRA Fragrance Standards · 6건

Cinnamic alcohol

Cinnamyl alcohol; 3-Phenylallyl alcohol; 3-Phenyl-2-propen-1-ol; 2-Propen-1-ol, 3-phenyl-; Styrone; Styryl alcohol; Zimtalcohol; Styryl carbinol

IFRA_STD_017.pdf

49

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Methods of Manufacturing · 2건

MEERWEIN-PONNDORF REDUCTION OF CINNAMALDEHYDE WITH ALUMINUM ISOPROPYLATE OR ETHYLATE; ALKALINE HYDROLYSIS OF STORAX; REDUCTION OF CINNAMAL DIACETATE WITH ACETIC ACID AND IRON FILINGS

OBTAINED ORIGINALLY BY SAPONIFICATION OF CINNAMYL CINNAMATE (STYRACIN). THIS METHOD OF EXTRACTION FROM STORAX IS STILL USABLE. SYNTHETICALLY, BY REDUCTION OF CINNAMALDEHYDE WITH SODIUM OR POTASSIUM HYDROXIDE.

Formulations/PreparationsASSAY: 98% MIN
Household Products · 2건

Cosmetics product ingredient: Cinnamyl alcohol

Information on 67 consumer products that contain Cinnamyl Alcohol in the following categories is provided:

Use Classification · 6건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Cosmetics -> Masking

General Manufacturing Information · 6건

All Other Chemical Product and Preparation Manufacturing

2-Propen-1-ol, 3-phenyl-: ACTIVE

WHEN SMALL AMT OF IMPURITIES ARE PRESENT AS IN NATURAL ARTICLE (CINNAMYL ALC FROM STORAX), IT REMAINS FLUID AT LOWER TEMPERATURES THAN THE MELTING POINT.

REPORTED USES: NON-ALCOHOLIC BEVERAGES 8.8 PPM; ALCOHOLIC BEVERAGES 5.0 PPM; ICE CREAM, ICES, ETC 8.7 PPM; CANDY 17 PPM; BAKED GOODS 33 PPM; GELATINS & PUDDINGS 22 PPM; CHEWING GUM 720 PPM.

FLAVOR USEFUL IN APRICOT, PEACH, RASPBERRY, PLUM FLAVORS.

OCCURS (IN ESTERIFIED FORM) IN STORAX & IN BALSAM PERU, CINNAMON LEAVES, HYACINTH OIL. OBTAINED BY ALKALINE HYDROLYSIS OF STORAX.

Restriction Limits in the Finished Product (%) · 6건

0.22 [Products applied to the lips]

0.067 [Products applied to the axillae]

0.25 [Products applied to the face/body using fingertips]

1.2 [Products related to fine fragrances]

0.32 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0.25 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

응용 분야

용도3-Phenylprop-2-en-1-ol is a reactant in the preparation of isobenzofuranones.

상·하류 제품 정보

상류 원료

Benzene, [(1E)-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-propen-1-yl]-계피산메틸2H-Pyran, tetrahydro-2-[[(2E)-3-phenyl-2-propen-1-yl]oxy]-에틸-(E)-신나메이트,에틸-트랜스-신나메이트3-Phenyl-2-propyn-1-ol계피산Cinnamoyl chloride

하류 제품

FlunarizineCinnamyl chloridetrans-Cinnamaldehyde히드로신남알데히드페닐프로필 알코올