기본 정보
- 표준 SMILES
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O- InChIKey
NOOLISFMXDJSKH-UTLUCORTSA-N- 분자식
- C10H20O
- 평균 분자량
- 156.26 g/mol
개요
D,l-menthol is a white crystalline solid with a peppermint odor and taste. (NTP, 1992)
이름 및 식별자
- 우선 이름
- (+)-Neomenthol
- IUPAC
- (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
- 현지명
- 네오맨톨
- 영어명
- (+)-NEOMENTHOL
- 분자식
- C10H20O
- 분자량
- 156.27
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
2216-52-6、3623-51-6、491-01-0、89-78-1- PubChem CID
- 439263
- DTXSID
DTXSID20883998- ChEMBL
CHEMBL1907991- ChEBI
CHEBI:15402- UNII
- 42RE7MA7PA、89S3KO7RR9
- EC Number
- 207-723-2、218-691-4、222-824-1
- Nikkaji
- J215.948A
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 120
실험 및 물리화학적 성질
Fragrances
Fragrance Ingredient ((+)-Neomenthol) -> IFRA transparency List
Fragrance Ingredient (dl-Neomenthol) -> IFRA transparency List
Density
0.904 at 59 °F (NTP, 1992) - Less dense than water; will float
0.901 (20 °C); 0.891 (30 °C)
0.896-0.903 (20 °C)
Solubility
less than 1 mg/mL at 70 °F (NTP, 1992)
very soluble in alcohol and volatile oils; slightly soluble in water
(in ethanol)
insoluble in water; soluble in alcohol and acetone
(in ethanol)
Boiling Point
421 °F at 760 mmHg (NTP, 1992)
95.00 °C. @ 12.00 mm Hg
212 °C ((-)-isomer 216.5)
211-213 °C
Melting Point
100 °F (NTP, 1992)
-22 °C
Refractive Index
1.461
1.459-1.460
물리화학적 성질
- 녹는점
- 22 °C · −22 °C(lit.)
- 끓는 점
- 95 °C12 · 95 °C12 mm Hg(lit.)
- 밀도
- 0.899 g/mL · 0.899 g/mL at 25 °C(lit.)
- 증기압
- 0.8 mm · 0.8 mm Hg ( 20 °C)
- 굴절률
- 20 · n20/D 1.461
- FEMA
- 2666 · 2666 | (+)-NEOISOMENTHOL
- 인화점
- 180 °F · 180 °F
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 15.3 · 15.30±0.60(Predicted)
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 멘톨릭 민트 달콤한
- 냄새 유형
- 멘톨
- 수용성
- 434 mg/L · 434mg/L at 25℃
- BRN
- 2037488 · 2037488
- InChI
- 1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
- InChIKey
- NOOLISFMXDJSKH-UTLUCORTSA-N
- SMILES
- CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O
- LogP
- 3.4 at · 3.4 at 25℃
- EPA
- 5 · Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2S,5R)- (2216-52-6)
화학적 성질
d-Neomenthol has a menthol-like odor. It is used in mixtures of menthols as a substitute for l-menthol.
안전 및 규제
GHS 분류
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 248 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
유해성 정보
Regulatory Information
Chemical: Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel-
Chemical: Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,5.beta.)]-
Chemical: Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2R,5S)-rel-
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel- 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: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22569
Status: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25394
Other Safety Information
IMAP assessments - Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel-: Human health tier I assessment
IMAP assessments - Cyclohexanol, 5-methyl-2-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,5.beta.)]-: Human health tier I assessment
IMAP assessments - Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2R,5S)-rel-: Human health tier I assessment
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract. Exposure may also cause hypersensitivity reactions including contact dermatitis, spasms of the glottis and collapse in young children, urticaria, flushing, headache, insomnia, unsteady gait, thick speech, tremor of the hands, mental confusion, depression, vomiting, cramp in the legs and bradycardia. Exposure to compounds of this class may cause painless blanching or erythema, possible corrosion, profuse sweating, intense thirst, nausea, diarrhea, cyanosis from methemoglobinemia, hyperactivity, stupor, blood pressure fall, hyperpnea, abdominal pain, hemolysis, convulsions, coma and pulmonary edema followed by pneumonia. If death from respiratory failure is not immediate, jaundice and oliguria or anuria may occur. These compounds occasionally cause skin sensitization.
Reactivity Profile
D,L-MENTHOL is incompatible with butyl chloral hydrate, camphor, phenol, chloral hydrate, Exalgine, betanaphthol, resorcinol or thymol in triturations; potassium permanganate, chromium trioxide and pyrogallol. It is also incompatible with strong oxidizers. (NTP, 1992)
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
안전 및 보호
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- OT0450000
- HS 번호
- 2906190090
- risk_code
- 37/38-41
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
용도 및 제조
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel-: ACTIVE
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2S,5R)-: ACTIVE
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2R,5S)-rel-: ACTIVE
응용 분야
개요d-Neomenthol has a menthol-like odor. It is used in mixtures of menthols as a substitute for ι-menthol.
출처Reported found in corn mint oil (Mentha arvenis).
용도(+)-Neomenthol is a reagent used in the preparation of alkyl sulfonyl fluorides.
일반 설명(1S,2S,5R)-(+)-Neomenthol is a monoterpenoid compound found in the peppermint herb, Mentha piperita L. This menthol isomer is generally used as an additive in oral hygiene products and as a flavoring agent in food and beverages.
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